16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C37H43ClFN7O3 — CID 166056045

About 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166056045) has the molecular formula C37H43ClFN7O3 and a molecular weight of 688.25 g/mol. Its IUPAC name is 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 166056045
• Molecular Formula: C37H43ClFN7O3
• Molecular Weight: 688.25 g/mol
• Exact Mass: 687.31
• IUPAC Name: 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(CCCN(C)C)CC2C1
• InChI: InChI=1S/C37H43ClFN7O3/c1-8-29(48)44-18-23(5)45-24(20-44)19-43(16-10-15-42(6)7)35-34(45)25-17-26(38)32(30-27(39)11-9-12-28(30)47)41-36(25)46(37(35)49)33-22(4)13-14-40-31(33)21(2)3/h8-9,11-14,17,21,23-24,47H,1,10,15-16,18-20H2,2-7H3
• InChIKey: WAIFHVMFVOSTCF-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 98.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.25
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166056045) is 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(CCCN(C)C)CC2C1.

What is the InChIKey of 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is WAIFHVMFVOSTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClFN7O3/c1-8-29(48)44-18-23(5)45-24(20-44)19-43(16-10-15-42(6)7)35-34(45)25-17-26(38)32(30-27(39)11-9-12-28(30)47)41-36(25)46(37(35)49)33-22(4)13-14-40-31(33)21(2)3/h8-9,11-14,17,21,23-24,47H,1,10,15-16,18-20H2,2-7H3.

What are the key properties of 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 688.25 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).