tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid

C118H113BCl9F4N23O15 — CID 167670158

IUPACtert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(Cl)cncc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.CC(C)c1cncc(Cl)c1-n1c(=O)nc2c3c(c(Cl)c(-c4ccccc4F)nc31)OC[C@H]1CCCCN21.CC(C)c1cncc(Cl)c1-n1c(=O)nc2c3c(c(Cl)c(-c4ccccc4F)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.CC(C)c1cncc(Cl)c1-n1c(=O)nc2c3c(c(Cl)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.OB(O)c1ccccc1F
InChIInChI=1S/C31H31Cl2FN6O4.C29H25Cl2FN6O3.C27H24Cl2FN5O2.C25H27Cl3N6O4.C6H6BFO2/c1-16(2)19-12-35-13-20(32)25(19)40-28-22-26(23(33)24(36-28)18-8-6-7-9-21(18)34)43-15-17-14-38(30(42)44-31(3,4)5)10-11-39(17)27(22)37-29(40)41;1-4-21(39)36-9-10-37-16(13-36)14-41-26-22-27(37)35-29(40)38(25-18(15(2)3)11-33-12-19(25)30)28(22)34-24(23(26)31)17-7-5-6-8-20(17)32;1-14(2)17-11-31-12-18(28)23(17)35-26-20-24(21(29)22(32-26)16-8-3-4-9-19(16)30)37-13-15-7-5-6-10-34(15)25(20)33-27(35)36;1-12(2)14-8-29-9-15(26)18(14)34-22-16-19(17(27)20(28)30-22)37-11-13-10-32(24(36)38-25(3,4)5)6-7-33(13)21(16)31-23(34)35;8-6-4-2-1-3-5(6)7(9)10/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3;4-8,11-12,15-16H,1,9-10,13-14H2,2-3H3;3-4,8-9,11-12,14-15H,5-7,10,13H2,1-2H3;8-9,12-13H,6-7,10-11H2,1-5H3;1-4,9-10H/t17-;16-;15-;13-;/m1111./s1
InChIKeyTZEWTPFCMMOBIJ-YYPUZDFESA-N
MW2499.23 g/mol
LogP21.98
Rot. Bonds13

About tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid

tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid (PubChem CID 167670158) has the molecular formula C118H113BCl9F4N23O15 and a molecular weight of 2499.23 g/mol. Its IUPAC name is tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid.

Molecular Properties

Compound Nametert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid
PubChem CID167670158
Molecular FormulaC118H113BCl9F4N23O15
Molecular Weight2499.23 g/mol
Exact Mass2493.60
IUPAC Nametert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(Cl)cncc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.CC(C)c1cncc(Cl)c1-n1c(=O)nc2c3c(c(Cl)c(-c4ccccc4F)nc31)OC[C@H]1CCCCN21.CC(C)c1cncc(Cl)c1-n1c(=O)nc2c3c(c(Cl)c(-c4ccccc4F)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.CC(C)c1cncc(Cl)c1-n1c(=O)nc2c3c(c(Cl)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.OB(O)c1ccccc1F
InChIInChI=1S/C31H31Cl2FN6O4.C29H25Cl2FN6O3.C27H24Cl2FN5O2.C25H27Cl3N6O4.C6H6BFO2/c1-16(2)19-12-35-13-20(32)25(19)40-28-22-26(23(33)24(36-28)18-8-6-7-9-21(18)34)43-15-17-14-38(30(42)44-31(3,4)5)10-11-39(17)27(22)37-29(40)41;1-4-21(39)36-9-10-37-16(13-36)14-41-26-22-27(37)35-29(40)38(25-18(15(2)3)11-33-12-19(25)30)28(22)34-24(23(26)31)17-7-5-6-8-20(17)32;1-14(2)17-11-31-12-18(28)23(17)35-26-20-24(21(29)22(32-26)16-8-3-4-9-19(16)30)37-13-15-7-5-6-10-34(15)25(20)33-27(35)36;1-12(2)14-8-29-9-15(26)18(14)34-22-16-19(17(27)20(28)30-22)37-11-13-10-32(24(36)38-25(3,4)5)6-7-33(13)21(16)31-23(34)35;8-6-4-2-1-3-5(6)7(9)10/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3;4-8,11-12,15-16H,1,9-10,13-14H2,2-3H3;3-4,8-9,11-12,14-15H,5-7,10,13H2,1-2H3;8-9,12-13H,6-7,10-11H2,1-5H3;1-4,9-10H/t17-;16-;15-;13-;/m1111./s1
InChIKeyTZEWTPFCMMOBIJ-YYPUZDFESA-N
XLogP21.98
TPSA412.41 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds13
Heavy Atoms170
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002499.23
LogP ≤ 521.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid?
The IUPAC name of tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid (CID 167670158) is tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid.
What is the SMILES notation for tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid?
The canonical SMILES for tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(Cl)cncc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.CC(C)c1cncc(Cl)c1-n1c(=O)nc2c3c(c(Cl)c(-c4ccccc4F)nc31)OC[C@H]1CCCCN21.CC(C)c1cncc(Cl)c1-n1c(=O)nc2c3c(c(Cl)c(-c4ccccc4F)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.CC(C)c1cncc(Cl)c1-n1c(=O)nc2c3c(c(Cl)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.OB(O)c1ccccc1F.
What is the InChIKey of tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid?
The InChIKey is TZEWTPFCMMOBIJ-YYPUZDFESA-N. The full InChI is InChI=1S/C31H31Cl2FN6O4.C29H25Cl2FN6O3.C27H24Cl2FN5O2.C25H27Cl3N6O4.C6H6BFO2/c1-16(2)19-12-35-13-20(32)25(19)40-28-22-26(23(33)24(36-28)18-8-6-7-9-21(18)34)43-15-17-14-38(30(42)44-31(3,4)5)10-11-39(17)27(22)37-29(40)41;1-4-21(39)36-9-10-37-16(13-36)14-41-26-22-27(37)35-29(40)38(25-18(15(2)3)11-33-12-19(25)30)28(22)34-24(23(26)31)17-7-5-6-8-20(17)32;1-14(2)17-11-31-12-18(28)23(17)35-26-20-24(21(29)22(32-26)16-8-3-4-9-19(16)30)37-13-15-7-5-6-10-34(15)25(20)33-27(35)36;1-12(2)14-8-29-9-15(26)18(14)34-22-16-19(17(27)20(28)30-22)37-11-13-10-32(24(36)38-25(3,4)5)6-7-33(13)21(16)31-23(34)35;8-6-4-2-1-3-5(6)7(9)10/h6-9,12-13,16-17H,10-11,14-15H2,1-5H3;4-8,11-12,15-16H,1,9-10,13-14H2,2-3H3;3-4,8-9,11-12,14-15H,5-7,10,13H2,1-2H3;8-9,12-13H,6-7,10-11H2,1-5H3;1-4,9-10H/t17-;16-;15-;13-;/m1111./s1.
What are the key properties of tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid?
tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid has a molecular weight of 2499.23 g/mol, XLogP of 21.98, 13 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;tert-butyl (7R)-11,12-dichloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(7R)-11-chloro-15-(3-chloro-5-propan-2-yl-4-pyridinyl)-12-(2-fluorophenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one;(2-fluorophenyl)boronic acid is sourced from PubChem (CID 167670158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).