(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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

C57H56Cl2F2N14O7 — CID 167705625

IUPAC(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)nc(OC)nc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.COc1nc(C)c(-n2c(=O)nc3c4c(c(Cl)c(-c5ccccc5F)nc42)OC[C@H]2CNCCN32)c(C(C)C)n1
InChIInChI=1S/C30H29ClFN7O4.C27H27ClFN7O3/c1-6-20(40)37-11-12-38-17(13-37)14-43-26-21-27(38)36-30(41)39(25-16(4)33-29(42-5)35-23(25)15(2)3)28(21)34-24(22(26)31)18-9-7-8-10-19(18)32;1-13(2)20-22(14(3)31-26(33-20)38-4)36-25-18-23(19(28)21(32-25)16-7-5-6-8-17(16)29)39-12-15-11-30-9-10-35(15)24(18)34-27(36)37/h6-10,15,17H,1,11-14H2,2-5H3;5-8,13,15,30H,9-12H2,1-4H3/t17-;15-/m11/s1
InChIKeyZBDYVMVEQIKOMF-DCKPSUNXSA-N
MW1158.07 g/mol
LogP7.71
Rot. Bonds9

About (7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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

(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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 (PubChem CID 167705625) has the molecular formula C57H56Cl2F2N14O7 and a molecular weight of 1158.07 g/mol. Its IUPAC name is (7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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.

Molecular Properties

Compound Name(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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
PubChem CID167705625
Molecular FormulaC57H56Cl2F2N14O7
Molecular Weight1158.07 g/mol
Exact Mass1156.38
IUPAC Name(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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
SMILESC=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)nc(OC)nc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.COc1nc(C)c(-n2c(=O)nc3c4c(c(Cl)c(-c5ccccc5F)nc42)OC[C@H]2CNCCN32)c(C(C)C)n1
InChIInChI=1S/C30H29ClFN7O4.C27H27ClFN7O3/c1-6-20(40)37-11-12-38-17(13-37)14-43-26-21-27(38)36-30(41)39(25-16(4)33-29(42-5)35-23(25)15(2)3)28(21)34-24(22(26)31)18-9-7-8-10-19(18)32;1-13(2)20-22(14(3)31-26(33-20)38-4)36-25-18-23(19(28)21(32-25)16-7-5-6-8-17(16)29)39-12-15-11-30-9-10-35(15)24(18)34-27(36)37/h6-10,15,17H,1,11-14H2,2-5H3;5-8,13,15,30H,9-12H2,1-4H3/t17-;15-/m11/s1
InChIKeyZBDYVMVEQIKOMF-DCKPSUNXSA-N
XLogP7.71
TPSA222.86 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.07
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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 with MolForge

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Related Compounds

(7R)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-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
CID 167649130
(7S)-11-chloro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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
CID 167584337
(7R)-11-chloro-12-(2-fluorophenyl)-15-[4-(hydroxymethyl)-2-propan-2-yl-3-pyridinyl]-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
CID 164840124
(7R)-11-chloro-15-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-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
CID 167671318
(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-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
CID 167573873
(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-[2-methyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-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
CID 164839945
(7R)-11-chloro-15-(3-chloro-4-methyl-1-propan-2-ylpyrazol-5-yl)-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
CID 155261014
(7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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
CID 164839866
(7R)-11-chloro-15-(4,6-dicyclopropylpyrimidin-5-yl)-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
CID 164839701
(7S)-11-chloro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-12-[2-(trifluoromethoxy)phenyl]-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
CID 164839960
(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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
CID 164839815
11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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
CID 164840004

Frequently Asked Questions

What is the IUPAC name of (7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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?
The IUPAC name of (7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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 (CID 167705625) is (7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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.
What is the SMILES notation for (7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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?
The canonical SMILES for (7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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 is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)nc(OC)nc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.COc1nc(C)c(-n2c(=O)nc3c4c(c(Cl)c(-c5ccccc5F)nc42)OC[C@H]2CNCCN32)c(C(C)C)n1.
What is the InChIKey of (7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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?
The InChIKey is ZBDYVMVEQIKOMF-DCKPSUNXSA-N. The full InChI is InChI=1S/C30H29ClFN7O4.C27H27ClFN7O3/c1-6-20(40)37-11-12-38-17(13-37)14-43-26-21-27(38)36-30(41)39(25-16(4)33-29(42-5)35-23(25)15(2)3)28(21)34-24(22(26)31)18-9-7-8-10-19(18)32;1-13(2)20-22(14(3)31-26(33-20)38-4)36-25-18-23(19(28)21(32-25)16-7-5-6-8-17(16)29)39-12-15-11-30-9-10-35(15)24(18)34-27(36)37/h6-10,15,17H,1,11-14H2,2-5H3;5-8,13,15,30H,9-12H2,1-4H3/t17-;15-/m11/s1.
What are the key properties of (7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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?
(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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 has a molecular weight of 1158.07 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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;(7R)-11-chloro-12-(2-fluorophenyl)-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-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 is sourced from PubChem (CID 167705625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).