(7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-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

C35H34ClF2N5O4 — CID 167409821

IUPAC(7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-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)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C35H34ClF2N5O4/c1-7-25(45)41-13-14-42-23(16-41)34(46)40(6)33-32(42)20-15-21(36)26(27-22(37)9-8-10-24(27)44)28(38)30(20)43(35(33)47)31-19(17(2)3)11-12-39-29(31)18(4)5/h7-12,15,17-18,23,44H,1,13-14,16H2,2-6H3/t23-/m1/s1
InChIKeyOZNCUJAPIJPPFW-HSZRJFAPSA-N
MW662.14 g/mol
LogP6.12
Rot. Bonds5

About (7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-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-[2,4-di(propan-2-yl)-3-pyridinyl]-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 167409821) has the molecular formula C35H34ClF2N5O4 and a molecular weight of 662.14 g/mol. Its IUPAC name is (7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-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-[2,4-di(propan-2-yl)-3-pyridinyl]-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 CID167409821
Molecular FormulaC35H34ClF2N5O4
Molecular Weight662.14 g/mol
Exact Mass661.23
IUPAC Name(7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-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)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C35H34ClF2N5O4/c1-7-25(45)41-13-14-42-23(16-41)34(46)40(6)33-32(42)20-15-21(36)26(27-22(37)9-8-10-24(27)44)28(38)30(20)43(35(33)47)31-19(17(2)3)11-12-39-29(31)18(4)5/h7-12,15,17-18,23,44H,1,13-14,16H2,2-6H3/t23-/m1/s1
InChIKeyOZNCUJAPIJPPFW-HSZRJFAPSA-N
XLogP6.12
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.14
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-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-[2,4-di(propan-2-yl)-3-pyridinyl]-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-[2,4-di(propan-2-yl)-3-pyridinyl]-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 167409821) is (7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-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-[2,4-di(propan-2-yl)-3-pyridinyl]-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-[2,4-di(propan-2-yl)-3-pyridinyl]-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)ccnc4C(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-[2,4-di(propan-2-yl)-3-pyridinyl]-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 OZNCUJAPIJPPFW-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H34ClF2N5O4/c1-7-25(45)41-13-14-42-23(16-41)34(46)40(6)33-32(42)20-15-21(36)26(27-22(37)9-8-10-24(27)44)28(38)30(20)43(35(33)47)31-19(17(2)3)11-12-39-29(31)18(4)5/h7-12,15,17-18,23,44H,1,13-14,16H2,2-6H3/t23-/m1/s1.
What are the key properties of (7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-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-[2,4-di(propan-2-yl)-3-pyridinyl]-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 662.14 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-16-chloro-12-[2,4-di(propan-2-yl)-3-pyridinyl]-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 167409821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).