tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate

C33H35ClFN5O5 — CID 164839907

IUPACtert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4c(O)cccc4F)cc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C33H35ClFN5O5/c1-17(2)27-28(18(3)10-11-36-27)40-22-14-20(24-21(35)8-7-9-23(24)41)26(34)29-25(22)30(37-31(40)42)39-13-12-38(15-19(39)16-44-29)32(43)45-33(4,5)6/h7-11,14,17,19,41H,12-13,15-16H2,1-6H3/t19-/m1/s1
InChIKeyUAGINMBNPCOFPB-LJQANCHMSA-N
MW636.12 g/mol
LogP6.20
Rot. Bonds3

About tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate

tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate (PubChem CID 164839907) has the molecular formula C33H35ClFN5O5 and a molecular weight of 636.12 g/mol. Its IUPAC name is tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
PubChem CID164839907
Molecular FormulaC33H35ClFN5O5
Molecular Weight636.12 g/mol
Exact Mass635.23
IUPAC Nametert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4c(O)cccc4F)cc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C33H35ClFN5O5/c1-17(2)27-28(18(3)10-11-36-27)40-22-14-20(24-21(35)8-7-9-23(24)41)26(34)29-25(22)30(37-31(40)42)39-13-12-38(15-19(39)16-44-29)32(43)45-33(4,5)6/h7-11,14,17,19,41H,12-13,15-16H2,1-6H3/t19-/m1/s1
InChIKeyUAGINMBNPCOFPB-LJQANCHMSA-N
XLogP6.20
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.12
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?
The IUPAC name of tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate (CID 164839907) is tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate.
What is the SMILES notation for tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?
The canonical SMILES for tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(Cl)c(-c4c(O)cccc4F)cc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?
The InChIKey is UAGINMBNPCOFPB-LJQANCHMSA-N. The full InChI is InChI=1S/C33H35ClFN5O5/c1-17(2)27-28(18(3)10-11-36-27)40-22-14-20(24-21(35)8-7-9-23(24)41)26(34)29-25(22)30(37-31(40)42)39-13-12-38(15-19(39)16-44-29)32(43)45-33(4,5)6/h7-11,14,17,19,41H,12-13,15-16H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?
tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate has a molecular weight of 636.12 g/mol, XLogP of 6.20, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate is sourced from PubChem (CID 164839907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).