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

C34H33ClF2N6O4 — CID 167409785

IUPAC(7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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(C)C)ncnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C34H33ClF2N6O4/c1-7-23(45)41-11-12-42-21(14-41)33(46)40(6)32-30(42)18-13-19(35)24(25-20(36)9-8-10-22(25)44)26(37)29(18)43(34(32)47)31-27(16(2)3)38-15-39-28(31)17(4)5/h7-10,13,15-17,21,44H,1,11-12,14H2,2-6H3/t21-/m1/s1
InChIKeyJVALLKMMPXZBKK-OAQYLSRUSA-N
MW663.13 g/mol
LogP5.51
Rot. Bonds5

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

(7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167409785) has the molecular formula C34H33ClF2N6O4 and a molecular weight of 663.13 g/mol. Its IUPAC name is (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

Compound Name(7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID167409785
Molecular FormulaC34H33ClF2N6O4
Molecular Weight663.13 g/mol
Exact Mass662.22
IUPAC Name(7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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(C)C)ncnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C34H33ClF2N6O4/c1-7-23(45)41-11-12-42-21(14-41)33(46)40(6)32-30(42)18-13-19(35)24(25-20(36)9-8-10-22(25)44)26(37)29(18)43(34(32)47)31-27(16(2)3)38-15-39-28(31)17(4)5/h7-10,13,15-17,21,44H,1,11-12,14H2,2-6H3/t21-/m1/s1
InChIKeyJVALLKMMPXZBKK-OAQYLSRUSA-N
XLogP5.51
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.13
LogP ≤ 55.51
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-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The IUPAC name of (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167409785) is (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The canonical SMILES for (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[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(C)C)ncnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
The InChIKey is JVALLKMMPXZBKK-OAQYLSRUSA-N. The full InChI is InChI=1S/C34H33ClF2N6O4/c1-7-23(45)41-11-12-42-21(14-41)33(46)40(6)32-30(42)18-13-19(35)24(25-20(36)9-8-10-22(25)44)26(37)29(18)43(34(32)47)31-27(16(2)3)38-15-39-28(31)17(4)5/h7-10,13,15-17,21,44H,1,11-12,14H2,2-6H3/t21-/m1/s1.
What are the key properties of (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?
(7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 663.13 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167409785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).