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

C32H32ClFN6O3 — CID 165159342

About 12-chloro-14-fluoro-13-(2-hydroxyphenyl)-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-hydroxyphenyl)-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 165159342) has the molecular formula C32H32ClFN6O3 and a molecular weight of 603.10 g/mol. Its IUPAC name is 12-chloro-14-fluoro-13-(2-hydroxyphenyl)-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-hydroxyphenyl)-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: 165159342
• Molecular Formula: C32H32ClFN6O3
• Molecular Weight: 603.10 g/mol
• Exact Mass: 602.22
• IUPAC Name: 12-chloro-14-fluoro-13-(2-hydroxyphenyl)-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(-c5ccccc5O)c(Cl)c(c34)NCCC2C1
• InChI: InChI=1S/C32H32ClFN6O3/c1-5-22(42)38-14-15-39-19(16-38)11-13-36-28-24-30(26(34)23(25(28)33)20-8-6-7-9-21(20)41)40(32(43)37-31(24)39)29-18(4)10-12-35-27(29)17(2)3/h5-10,12,17,19,36,41H,1,11,13-16H2,2-4H3
• InChIKey: NPYYWENGYNGHQD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.10
LogP ≤ 5	5.40
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 12-chloro-14-fluoro-13-(2-hydroxyphenyl)-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-hydroxyphenyl)-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 165159342) is 12-chloro-14-fluoro-13-(2-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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(-c5ccccc5O)c(Cl)c(c34)NCCC2C1.

What is the InChIKey of 12-chloro-14-fluoro-13-(2-hydroxyphenyl)-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 NPYYWENGYNGHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O3/c1-5-22(42)38-14-15-39-19(16-38)11-13-36-28-24-30(26(34)23(25(28)33)20-8-6-7-9-21(20)41)40(32(43)37-31(24)39)29-18(4)10-12-35-27(29)17(2)3/h5-10,12,17,19,36,41H,1,11,13-16H2,2-4H3.

What are the key properties of 12-chloro-14-fluoro-13-(2-hydroxyphenyl)-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-hydroxyphenyl)-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 603.10 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-14-fluoro-13-(2-hydroxyphenyl)-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 165159342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).