(4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C31H32ClFN6O3 — CID 156732299

IUPAC(4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)ccnc2C(C)C)N(C)C(=O)[C@H]2CN[C@H](C)CN12
InChIInChI=1S/C31H32ClFN6O3/c1-15(2)24-26(16(3)10-11-34-24)39-29-18(12-19(32)25(36-29)23-20(33)8-7-9-22(23)42-6)27-28(31(39)41)37(5)30(40)21-13-35-17(4)14-38(21)27/h7-12,15,17,21,35H,13-14H2,1-6H3/t17-,21-/m1/s1
InChIKeyWVLDPGUFGWKMIX-DYESRHJHSA-N
MW591.09 g/mol
LogP4.82
Rot. Bonds4

About (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 156732299) has the molecular formula C31H32ClFN6O3 and a molecular weight of 591.09 g/mol. Its IUPAC name is (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID156732299
Molecular FormulaC31H32ClFN6O3
Molecular Weight591.09 g/mol
Exact Mass590.22
IUPAC Name(4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)ccnc2C(C)C)N(C)C(=O)[C@H]2CN[C@H](C)CN12
InChIInChI=1S/C31H32ClFN6O3/c1-15(2)24-26(16(3)10-11-34-24)39-29-18(12-19(32)25(36-29)23-20(33)8-7-9-22(23)42-6)27-28(31(39)41)37(5)30(40)21-13-35-17(4)14-38(21)27/h7-12,15,17,21,35H,13-14H2,1-6H3/t17-,21-/m1/s1
InChIKeyWVLDPGUFGWKMIX-DYESRHJHSA-N
XLogP4.82
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.09
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 156732299) is (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)ccnc2C(C)C)N(C)C(=O)[C@H]2CN[C@H](C)CN12.
What is the InChIKey of (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 WVLDPGUFGWKMIX-DYESRHJHSA-N. The full InChI is InChI=1S/C31H32ClFN6O3/c1-15(2)24-26(16(3)10-11-34-24)39-29-18(12-19(32)25(36-29)23-20(33)8-7-9-22(23)42-6)27-28(31(39)41)37(5)30(40)21-13-35-17(4)14-38(21)27/h7-12,15,17,21,35H,13-14H2,1-6H3/t17-,21-/m1/s1.
What are the key properties of (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 591.09 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 156732299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).