4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

C37H39ClFN7O3 — CID 166056560

About 4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 166056560) has the molecular formula C37H39ClFN7O3 and a molecular weight of 684.22 g/mol. Its IUPAC name is 4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

• Compound Name: 4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
• PubChem CID: 166056560
• Molecular Formula: C37H39ClFN7O3
• Molecular Weight: 684.22 g/mol
• Exact Mass: 683.28
• IUPAC Name: 4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
• SMILES: C=CC(=O)N1CC2Cc3c(c4cc(Cl)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C37H39ClFN7O3/c1-9-26(47)44-15-21-12-23-32(45(21)14-20(44)7)22-13-24(38)28(27-19(6)10-11-25-34(27)43(8)37(49)42-25)29(39)33(22)46(36(23)48)35-30(17(2)3)40-16-41-31(35)18(4)5/h9-11,13,16-18,20-21H,1,12,14-15H2,2-8H3,(H,42,49)
• InChIKey: XVVWKZNHNIJJLD-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 109.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.22
LogP ≤ 5	6.12
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 4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The IUPAC name of 4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (CID 166056560) is 4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

What is the SMILES notation for 4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The canonical SMILES for 4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is C=CC(=O)N1CC2Cc3c(c4cc(Cl)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The InChIKey is XVVWKZNHNIJJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN7O3/c1-9-26(47)44-15-21-12-23-32(45(21)14-20(44)7)22-13-24(38)28(27-19(6)10-11-25-34(27)43(8)37(49)42-25)29(39)33(22)46(36(23)48)35-30(17(2)3)40-16-41-31(35)18(4)5/h9-11,13,16-18,20-21H,1,12,14-15H2,2-8H3,(H,42,49).

What are the key properties of 4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 684.22 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 166056560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).