14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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

C34H34ClF3N6O3 — CID 165158581

IUPAC14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)ccc(F)c5F)c(F)c(c34)N(C)CCC2C1
InChIInChI=1S/C34H34ClF3N6O3/c1-7-22(46)42-14-18(5)43-19(15-42)11-13-41(6)32-25-31(26(35)24(28(32)38)23-21(45)9-8-20(36)27(23)37)44(34(47)40-33(25)43)30-17(4)10-12-39-29(30)16(2)3/h7-10,12,16,18-19,45H,1,11,13-15H2,2-6H3
InChIKeyYLLAPKRVGWZMGR-UHFFFAOYSA-N
MW667.13 g/mol
LogP6.09
Rot. Bonds4

About 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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 165158581) has the molecular formula C34H34ClF3N6O3 and a molecular weight of 667.13 g/mol. Its IUPAC name is 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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 CID165158581
Molecular FormulaC34H34ClF3N6O3
Molecular Weight667.13 g/mol
Exact Mass666.23
IUPAC Name14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)ccc(F)c5F)c(F)c(c34)N(C)CCC2C1
InChIInChI=1S/C34H34ClF3N6O3/c1-7-22(46)42-14-18(5)43-19(15-42)11-13-41(6)32-25-31(26(35)24(28(32)38)23-21(45)9-8-20(36)27(23)37)44(34(47)40-33(25)43)30-17(4)10-12-39-29(30)16(2)3/h7-10,12,16,18-19,45H,1,11,13-15H2,2-6H3
InChIKeyYLLAPKRVGWZMGR-UHFFFAOYSA-N
XLogP6.09
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.13
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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 165158581) is 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)ccc(F)c5F)c(F)c(c34)N(C)CCC2C1.
What is the InChIKey of 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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 YLLAPKRVGWZMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF3N6O3/c1-7-22(46)42-14-18(5)43-19(15-42)11-13-41(6)32-25-31(26(35)24(28(32)38)23-21(45)9-8-20(36)27(23)37)44(34(47)40-33(25)43)30-17(4)10-12-39-29(30)16(2)3/h7-10,12,16,18-19,45H,1,11,13-15H2,2-6H3.
What are the key properties of 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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 667.13 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3,10-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 165158581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).