16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

C37H40F2N6O4 — CID 167204118

About 16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (PubChem CID 167204118) has the molecular formula C37H40F2N6O4 and a molecular weight of 670.76 g/mol. Its IUPAC name is 16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.

Molecular Properties

• Compound Name: 16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
• PubChem CID: 167204118
• Molecular Formula: C37H40F2N6O4
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.31
• IUPAC Name: 16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
• SMILES: C=CC(O)N1CC2CCOc3c(c4cc(F)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C37H40F2N6O4/c1-8-26(46)43-17-22-12-14-49-35-33(44(22)16-21(43)6)23-15-24(38)28(27-19(4)9-10-25-34(27)42(7)37(48)41-25)29(39)32(23)45(36(35)47)31-20(5)11-13-40-30(31)18(2)3/h8-11,13,15,18,21-22,26,46H,1,12,14,16-17H2,2-7H3,(H,41,48)
• InChIKey: CMGGNMGRDJYGKZ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 108.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The IUPAC name of 16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (CID 167204118) is 16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.

What is the SMILES notation for 16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The canonical SMILES for 16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is C=CC(O)N1CC2CCOc3c(c4cc(F)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The InChIKey is CMGGNMGRDJYGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N6O4/c1-8-26(46)43-17-22-12-14-49-35-33(44(22)16-21(43)6)23-15-24(38)28(27-19(4)9-10-25-34(27)42(7)37(48)41-25)29(39)32(23)45(36(35)47)31-20(5)11-13-40-30(31)18(2)3/h8-11,13,15,18,21-22,26,46H,1,12,14,16-17H2,2-7H3,(H,41,48).

What are the key properties of 16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one has a molecular weight of 670.76 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-15,17-difluoro-5-(1-hydroxyprop-2-enyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is sourced from PubChem (CID 167204118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).