(4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C32H35ClFN7O3 — CID 156732183

IUPAC(4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESCOc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(C(C)C)ncnc2C(C)C)N(C)C(=O)[C@H]2CN[C@H](C)CN12
InChIInChI=1S/C32H35ClFN7O3/c1-15(2)24-28(25(16(3)4)37-14-36-24)41-30-18(11-19(33)26(38-30)23-20(34)9-8-10-22(23)44-7)27-29(32(41)43)39(6)31(42)21-12-35-17(5)13-40(21)27/h8-11,14-17,21,35H,12-13H2,1-7H3/t17-,21-/m1/s1
InChIKeyFRSLKJOFIQGNQD-DYESRHJHSA-N
MW620.13 g/mol
LogP5.03
Rot. Bonds5

About (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 156732183) has the molecular formula C32H35ClFN7O3 and a molecular weight of 620.13 g/mol. Its IUPAC name is (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

Compound Name(4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID156732183
Molecular FormulaC32H35ClFN7O3
Molecular Weight620.13 g/mol
Exact Mass619.25
IUPAC Name(4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESCOc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(C(C)C)ncnc2C(C)C)N(C)C(=O)[C@H]2CN[C@H](C)CN12
InChIInChI=1S/C32H35ClFN7O3/c1-15(2)24-28(25(16(3)4)37-14-36-24)41-30-18(11-19(33)26(38-30)23-20(34)9-8-10-22(23)44-7)27-29(32(41)43)39(6)31(42)21-12-35-17(5)13-40(21)27/h8-11,14-17,21,35H,12-13H2,1-7H3/t17-,21-/m1/s1
InChIKeyFRSLKJOFIQGNQD-DYESRHJHSA-N
XLogP5.03
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.13
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The IUPAC name of (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 156732183) is (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.
What is the SMILES notation for (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The canonical SMILES for (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is COc1cccc(F)c1-c1nc2c(cc1Cl)c1c(c(=O)n2-c2c(C(C)C)ncnc2C(C)C)N(C)C(=O)[C@H]2CN[C@H](C)CN12.
What is the InChIKey of (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The InChIKey is FRSLKJOFIQGNQD-DYESRHJHSA-N. The full InChI is InChI=1S/C32H35ClFN7O3/c1-15(2)24-28(25(16(3)4)37-14-36-24)41-30-18(11-19(33)26(38-30)23-20(34)9-8-10-22(23)44-7)27-29(32(41)43)39(6)31(42)21-12-35-17(5)13-40(21)27/h8-11,14-17,21,35H,12-13H2,1-7H3/t17-,21-/m1/s1.
What are the key properties of (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
(4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 620.13 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 156732183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).