14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

C34H35ClF2N6O3 — CID 165158620

IUPAC14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESC=CC(=O)N1CC2CCN(C)c3c(F)c(-c4c(O)cccc4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C34H35ClF2N6O3/c1-7-23(45)41-16-20-12-14-40(6)32-26-31(27(35)25(28(32)37)24-21(36)9-8-10-22(24)44)43(30-18(4)11-13-38-29(30)17(2)3)34(46)39-33(26)42(20)15-19(41)5/h7-11,13,17,19-20,44H,1,12,14-16H2,2-6H3
InChIKeyLPNJZKVNHKEBFG-UHFFFAOYSA-N
MW649.14 g/mol
LogP5.95
Rot. Bonds4

About 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (PubChem CID 165158620) has the molecular formula C34H35ClF2N6O3 and a molecular weight of 649.14 g/mol. Its IUPAC name is 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.

Molecular Properties

Compound Name14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
PubChem CID165158620
Molecular FormulaC34H35ClF2N6O3
Molecular Weight649.14 g/mol
Exact Mass648.24
IUPAC Name14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESC=CC(=O)N1CC2CCN(C)c3c(F)c(-c4c(O)cccc4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C34H35ClF2N6O3/c1-7-23(45)41-16-20-12-14-40(6)32-26-31(27(35)25(28(32)37)24-21(36)9-8-10-22(24)44)43(30-18(4)11-13-38-29(30)17(2)3)34(46)39-33(26)42(20)15-19(41)5/h7-11,13,17,19-20,44H,1,12,14-16H2,2-6H3
InChIKeyLPNJZKVNHKEBFG-UHFFFAOYSA-N
XLogP5.95
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.14
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The IUPAC name of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (CID 165158620) is 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.
What is the SMILES notation for 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The canonical SMILES for 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is C=CC(=O)N1CC2CCN(C)c3c(F)c(-c4c(O)cccc4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.
What is the InChIKey of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The InChIKey is LPNJZKVNHKEBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClF2N6O3/c1-7-23(45)41-16-20-12-14-40(6)32-26-31(27(35)25(28(32)37)24-21(36)9-8-10-22(24)44)43(30-18(4)11-13-38-29(30)17(2)3)34(46)39-33(26)42(20)15-19(41)5/h7-11,13,17,19-20,44H,1,12,14-16H2,2-6H3.
What are the key properties of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one has a molecular weight of 649.14 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is sourced from PubChem (CID 165158620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).