12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one

C32H31ClF2N6O2 — CID 165158892

About 12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one

12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one (PubChem CID 165158892) has the molecular formula C32H31ClF2N6O2 and a molecular weight of 605.09 g/mol. Its IUPAC name is 12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one.

Molecular Properties

• Compound Name: 12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one
• PubChem CID: 165158892
• Molecular Formula: C32H31ClF2N6O2
• Molecular Weight: 605.09 g/mol
• Exact Mass: 604.22
• IUPAC Name: 12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)NCCC2C1
• InChI: InChI=1S/C32H31ClF2N6O2/c1-5-22(42)39-14-15-40-19(16-39)11-13-37-28-24-30(26(35)23(25(28)33)20-8-6-7-9-21(20)34)41(32(43)38-31(24)40)29-18(4)10-12-36-27(29)17(2)3/h5-10,12,17,19,37H,1,11,13-16H2,2-4H3
• InChIKey: VUPJJMHQSAIDQW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.09
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one?

The IUPAC name of 12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one (CID 165158892) is 12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one.

What is the SMILES notation for 12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one?

The canonical SMILES for 12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5ccccc5F)c(Cl)c(c34)NCCC2C1.

What is the InChIKey of 12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one?

The InChIKey is VUPJJMHQSAIDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N6O2/c1-5-22(42)39-14-15-40-19(16-39)11-13-37-28-24-30(26(35)23(25(28)33)20-8-6-7-9-21(20)34)41(32(43)38-31(24)40)29-18(4)10-12-36-27(29)17(2)3/h5-10,12,17,19,37H,1,11,13-16H2,2-4H3.

What are the key properties of 12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one?

12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one has a molecular weight of 605.09 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-14-fluoro-13-(2-fluorophenyl)-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(19),12,14-tetraen-17-one is sourced from PubChem (CID 165158892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).