14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3-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 165159664

About 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3-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-3-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 165159664) 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-3-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 Name: 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3-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: 165159664
• Molecular Formula: C33H31ClF3N5O4
• Molecular Weight: 654.09 g/mol
• Exact Mass: 653.20
• IUPAC Name: 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3-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
• SMILES: 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)OCCC2C1
• InChI: InChI=1S/C33H31ClF3N5O4/c1-6-21(44)40-13-17(5)41-18(14-40)10-12-46-31-24-30(25(34)23(27(31)37)22-20(43)8-7-19(35)26(22)36)42(33(45)39-32(24)41)29-16(4)9-11-38-28(29)15(2)3/h6-9,11,15,17-18,43H,1,10,12-14H2,2-5H3
• InChIKey: QUPXWXFKNAGARY-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.09
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3-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-3-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 165159664) is 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3-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-3-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-3-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)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)ccc(F)c5F)c(F)c(c34)OCCC2C1.

What is the InChIKey of 14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-3-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 QUPXWXFKNAGARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N5O4/c1-6-21(44)40-13-17(5)41-18(14-40)10-12-46-31-24-30(25(34)23(27(31)37)22-20(43)8-7-19(35)26(22)36)42(33(45)39-32(24)41)29-16(4)9-11-38-28(29)15(2)3/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-3-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-3-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-3-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 165159664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).