12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one

C33H32ClF3N6O3 — CID 165159287

About 12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one

12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one (PubChem CID 165159287) has the molecular formula C33H32ClF3N6O3 and a molecular weight of 653.11 g/mol. Its IUPAC name is 12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one.

Molecular Properties

• Compound Name: 12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one
• PubChem CID: 165159287
• Molecular Formula: C33H32ClF3N6O3
• Molecular Weight: 653.11 g/mol
• Exact Mass: 652.22
• IUPAC Name: 12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)c(c34)N(C)CCC2C1
• InChI: InChI=1S/C33H32ClF3N6O3/c1-6-21(45)41-13-14-42-18(15-41)10-12-40(5)30-24-31(27(37)23(25(30)34)22-20(44)8-7-19(35)26(22)36)43(33(46)39-32(24)42)29-17(4)9-11-38-28(29)16(2)3/h6-9,11,16,18,44H,1,10,12-15H2,2-5H3
• InChIKey: IZYUIOCCGNBKFG-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 94.80 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	653.11
LogP ≤ 5	5.70
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 12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one?

The IUPAC name of 12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one (CID 165159287) is 12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one.

What is the SMILES notation for 12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one?

The canonical SMILES for 12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(Cl)c(c34)N(C)CCC2C1.

What is the InChIKey of 12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one?

The InChIKey is IZYUIOCCGNBKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N6O3/c1-6-21(45)41-13-14-42-18(15-41)10-12-40(5)30-24-31(27(37)23(25(30)34)22-20(44)8-7-19(35)26(22)36)43(33(46)39-32(24)42)29-17(4)9-11-38-28(29)16(2)3/h6-9,11,16,18,44H,1,10,12-15H2,2-5H3.

What are the key properties of 12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one?

12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one has a molecular weight of 653.11 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-14-fluoro-10-methyl-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),11,13,15(19)-tetraen-17-one is sourced from PubChem (CID 165159287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).