15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C39H42F2N6O3 — CID 166056479

About 15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166056479) has the molecular formula C39H42F2N6O3 and a molecular weight of 680.80 g/mol. Its IUPAC name is 15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 166056479
• Molecular Formula: C39H42F2N6O3
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.33
• IUPAC Name: 15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2CCc3c(c4cc(F)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)c(F)c4n(-c4c(C(C)C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C39H42F2N6O3/c1-9-29(48)45-18-23-11-12-25-34(46(23)17-22(45)7)26-16-27(40)31(30-21(6)10-13-28-37(30)44(8)39(50)43-28)32(41)35(26)47(38(25)49)36-24(19(2)3)14-15-42-33(36)20(4)5/h9-10,13-16,19-20,22-23H,1,11-12,17-18H2,2-8H3,(H,43,50)
• InChIKey: QYLQONDTVQJIHI-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166056479) is 15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CCc3c(c4cc(F)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)c(F)c4n(-c4c(C(C)C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is QYLQONDTVQJIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F2N6O3/c1-9-29(48)45-18-23-11-12-25-34(46(23)17-22(45)7)26-16-27(40)31(30-21(6)10-13-28-37(30)44(8)39(50)43-28)32(41)35(26)47(38(25)49)36-24(19(2)3)14-15-42-33(36)20(4)5/h9-10,13-16,19-20,22-23H,1,11-12,17-18H2,2-8H3,(H,43,50).

What are the key properties of 15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 680.80 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[2,4-di(propan-2-yl)-3-pyridinyl]-14,16-difluoro-4-methyl-5-prop-2-enoyl-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).