(9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one

C33H31F2N5O4 — CID 165158749

About (9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one

(9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one (PubChem CID 165158749) has the molecular formula C33H31F2N5O4 and a molecular weight of 599.64 g/mol. Its IUPAC name is (9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one.

Molecular Properties

• Compound Name: (9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one
• PubChem CID: 165158749
• Molecular Formula: C33H31F2N5O4
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.23
• IUPAC Name: (9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(O)cccc5F)c(F)c(c34)/C=C\C(O)C2C1
• InChI: InChI=1S/C33H31F2N5O4/c1-5-26(43)38-13-14-39-23(16-38)24(41)10-9-19-28-22(15-20(29(19)35)27-21(34)7-6-8-25(27)42)40(33(44)37-32(28)39)31-18(4)11-12-36-30(31)17(2)3/h5-12,15,17,23-24,41-42H,1,13-14,16H2,2-4H3/b10-9-
• InChIKey: VRBXWGOVTOKXEU-KTKRTIGZSA-N
• XLogP: 4.45
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
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 (9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one?

The IUPAC name of (9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one (CID 165158749) is (9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one.

What is the SMILES notation for (9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one?

The canonical SMILES for (9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(O)cccc5F)c(F)c(c34)/C=C\C(O)C2C1.

What is the InChIKey of (9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one?

The InChIKey is VRBXWGOVTOKXEU-KTKRTIGZSA-N. The full InChI is InChI=1S/C33H31F2N5O4/c1-5-26(43)38-13-14-39-23(16-38)24(41)10-9-19-28-22(15-20(29(19)35)27-21(34)7-6-8-25(27)42)40(33(44)37-32(28)39)31-18(4)11-12-36-30(31)17(2)3/h5-12,15,17,23-24,41-42H,1,13-14,16H2,2-4H3/b10-9-.

What are the key properties of (9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one?

(9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one has a molecular weight of 599.64 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z)-12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-8-hydroxy-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),9,11,13,15(19)-pentaen-17-one is sourced from PubChem (CID 165158749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).