17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

C38H41ClFN7O4 — CID 166056198

About 17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (PubChem CID 166056198) has the molecular formula C38H41ClFN7O4 and a molecular weight of 714.24 g/mol. Its IUPAC name is 17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-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: 17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
• PubChem CID: 166056198
• Molecular Formula: C38H41ClFN7O4
• Molecular Weight: 714.24 g/mol
• Exact Mass: 713.29
• IUPAC Name: 17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-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(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/C38H41ClFN7O4/c1-9-26(48)45-16-22-12-13-51-36-33(46(22)15-21(45)7)23-14-24(39)28(27-20(6)10-11-25-34(27)44(8)38(50)43-25)29(40)32(23)47(37(36)49)35-30(18(2)3)41-17-42-31(35)19(4)5/h9-11,14,17-19,21-22H,1,12-13,15-16H2,2-8H3,(H,43,50)
• InChIKey: MJTFWVYUECUMTN-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 118.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.24
LogP ≤ 5	6.35
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 17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-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 17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (CID 166056198) is 17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-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 17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-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 17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-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(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 17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-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 MJTFWVYUECUMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClFN7O4/c1-9-26(48)45-16-22-12-13-51-36-33(46(22)15-21(45)7)23-14-24(39)28(27-20(6)10-11-25-34(27)44(8)38(50)43-25)29(40)32(23)47(37(36)49)35-30(18(2)3)41-17-42-31(35)19(4)5/h9-11,14,17-19,21-22H,1,12-13,15-16H2,2-8H3,(H,43,50).

What are the key properties of 17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-10-oxa-2,5,13-triazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-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 714.24 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-16-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-13-[4,6-di(propan-2-yl)pyrimidin-5-yl]-15-fluoro-4-methyl-5-prop-2-enoyl-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 166056198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).