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

C33H31ClF3N5O4 — CID 165159426

IUPAC14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESC=CC(=O)N1CC2CCOc3c(F)c(-c4c(O)ccc(F)c4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C33H31ClF3N5O4/c1-6-21(44)40-14-18-10-12-46-31-24-30(25(34)23(27(31)37)22-20(43)8-7-19(35)26(22)36)42(29-16(4)9-11-38-28(29)15(2)3)33(45)39-32(24)41(18)13-17(40)5/h6-9,11,15,17-18,43H,1,10,12-14H2,2-5H3
InChIKeyXWWHUELJPBLCPS-UHFFFAOYSA-N
MW654.09 g/mol
LogP6.03
Rot. Bonds4

About 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[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-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (PubChem CID 165159426) has the molecular formula C33H31ClF3N5O4 and a molecular weight of 654.09 g/mol. Its IUPAC name is 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[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-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
PubChem CID165159426
Molecular FormulaC33H31ClF3N5O4
Molecular Weight654.09 g/mol
Exact Mass653.20
IUPAC Name14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESC=CC(=O)N1CC2CCOc3c(F)c(-c4c(O)ccc(F)c4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C33H31ClF3N5O4/c1-6-21(44)40-14-18-10-12-46-31-24-30(25(34)23(27(31)37)22-20(43)8-7-19(35)26(22)36)42(29-16(4)9-11-38-28(29)15(2)3)33(45)39-32(24)41(18)13-17(40)5/h6-9,11,15,17-18,43H,1,10,12-14H2,2-5H3
InChIKeyXWWHUELJPBLCPS-UHFFFAOYSA-N
XLogP6.03
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.09
LogP ≤ 56.03
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-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[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-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[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-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (CID 165159426) is 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[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-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[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-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is C=CC(=O)N1CC2CCOc3c(F)c(-c4c(O)ccc(F)c4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.
What is the InChIKey of 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The InChIKey is XWWHUELJPBLCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N5O4/c1-6-21(44)40-14-18-10-12-46-31-24-30(25(34)23(27(31)37)22-20(43)8-7-19(35)26(22)36)42(29-16(4)9-11-38-28(29)15(2)3)33(45)39-32(24)41(18)13-17(40)5/h6-9,11,15,17-18,43H,1,10,12-14H2,2-5H3.
What are the key properties of 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[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-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one has a molecular weight of 654.09 g/mol, XLogP of 6.03, 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-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is sourced from PubChem (CID 165159426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).