14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C37H38ClFN8O3 — CID 166056597

About 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 166056597) has the molecular formula C37H38ClFN8O3 and a molecular weight of 697.22 g/mol. Its IUPAC name is 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 166056597
• Molecular Formula: C37H38ClFN8O3
• Molecular Weight: 697.22 g/mol
• Exact Mass: 696.27
• IUPAC Name: 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C37H38ClFN8O3/c1-9-25(48)45-14-24-36(49)44(8)35-33(46(24)13-20(45)7)21-12-22(39)27(26-19(6)10-11-23-31(26)43-15-40-23)28(38)32(21)47(37(35)50)34-29(17(2)3)41-16-42-30(34)18(4)5/h9-12,15-18,20,24H,1,13-14H2,2-8H3,(H,40,43)
• InChIKey: GYTHJDIHLIOYQL-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 120.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.22
LogP ≤ 5	6.24
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 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 166056597) is 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]cnc56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is GYTHJDIHLIOYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClFN8O3/c1-9-25(48)45-14-24-36(49)44(8)35-33(46(24)13-20(45)7)21-12-22(39)27(26-19(6)10-11-23-31(26)43-15-40-23)28(38)32(21)47(37(35)50)34-29(17(2)3)41-16-42-30(34)18(4)5/h9-12,15-18,20,24H,1,13-14H2,2-8H3,(H,40,43).

What are the key properties of 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 697.22 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-chloro-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-benzimidazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 166056597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).