14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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

C33H32ClF2N5O4 — CID 165158707

About 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 165158707) has the molecular formula C33H32ClF2N5O4 and a molecular weight of 636.10 g/mol. Its IUPAC name is 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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: 165158707
• Molecular Formula: C33H32ClF2N5O4
• Molecular Weight: 636.10 g/mol
• Exact Mass: 635.21
• IUPAC Name: 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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)cccc5F)c(F)c(c34)OCCC2C1
• InChI: InChI=1S/C33H32ClF2N5O4/c1-6-22(43)39-14-18(5)40-19(15-39)11-13-45-31-25-30(26(34)24(27(31)36)23-20(35)8-7-9-21(23)42)41(33(44)38-32(25)40)29-17(4)10-12-37-28(29)16(2)3/h6-10,12,16,18-19,42H,1,11,13-15H2,2-5H3
• InChIKey: BGBRTEWSZZLSDN-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.10
LogP ≤ 5	5.89
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-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 165158707) is 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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)cccc5F)c(F)c(c34)OCCC2C1.

What is the InChIKey of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 BGBRTEWSZZLSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF2N5O4/c1-6-22(43)39-14-18(5)40-19(15-39)11-13-45-31-25-30(26(34)24(27(31)36)23-20(35)8-7-9-21(23)42)41(33(44)38-32(25)40)29-17(4)10-12-37-28(29)16(2)3/h6-10,12,16,18-19,42H,1,11,13-15H2,2-5H3.

What are the key properties of 14-chloro-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-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 636.10 g/mol, XLogP of 5.89, 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)-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 165158707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).