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

C33H32ClFN6O4 — CID 167713279

IUPAC(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CCN2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@@]2(C)C1
InChIInChI=1S/C33H32ClFN6O4/c1-7-23(43)39-13-14-40-28-19-15-20(34)26(24-21(35)9-8-10-22(24)42)37-30(19)41(27-18(4)11-12-36-25(27)17(2)3)31(44)29(28)38(6)32(45)33(40,5)16-39/h7-12,15,17,42H,1,13-14,16H2,2-6H3/t33-/m1/s1
InChIKeyBRWVQEWFJJFLIQ-MGBGTMOVSA-N
MW631.11 g/mol
LogP4.95
Rot. Bonds4

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

(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 167713279) has the molecular formula C33H32ClFN6O4 and a molecular weight of 631.11 g/mol. Its IUPAC name is (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID167713279
Molecular FormulaC33H32ClFN6O4
Molecular Weight631.11 g/mol
Exact Mass630.22
IUPAC Name(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILESC=CC(=O)N1CCN2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@@]2(C)C1
InChIInChI=1S/C33H32ClFN6O4/c1-7-23(43)39-13-14-40-28-19-15-20(34)26(24-21(35)9-8-10-22(24)42)37-30(19)41(27-18(4)11-12-36-25(27)17(2)3)31(44)29(28)38(6)32(45)33(40,5)16-39/h7-12,15,17,42H,1,13-14,16H2,2-6H3/t33-/m1/s1
InChIKeyBRWVQEWFJJFLIQ-MGBGTMOVSA-N
XLogP4.95
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.11
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167713279) is (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CCN2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@@]2(C)C1.
What is the InChIKey of (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 BRWVQEWFJJFLIQ-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H32ClFN6O4/c1-7-23(43)39-13-14-40-28-19-15-20(34)26(24-21(35)9-8-10-22(24)42)37-30(19)41(27-18(4)11-12-36-25(27)17(2)3)31(44)29(28)38(6)32(45)33(40,5)16-39/h7-12,15,17,42H,1,13-14,16H2,2-6H3/t33-/m1/s1.
What are the key properties of (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
(7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 631.11 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-15-(2-fluoro-6-hydroxyphenyl)-7,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-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 167713279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).