14-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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

C37H38ClFN8O4 — CID 166055849

About 14-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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 166055849) has the molecular formula C37H38ClFN8O4 and a molecular weight of 713.21 g/mol. Its IUPAC name is 14-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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: 166055849
• Molecular Formula: C37H38ClFN8O4
• Molecular Weight: 713.21 g/mol
• Exact Mass: 712.27
• IUPAC Name: 14-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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)Nc3c(c4cc(F)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C37H38ClFN8O4/c1-9-24(48)45-14-23-35(49)43-30-32(46(23)13-19(45)7)20-12-21(39)26(25-18(6)10-11-22-33(25)44(8)37(51)42-22)27(38)31(20)47(36(30)50)34-28(16(2)3)40-15-41-29(34)17(4)5/h9-12,15-17,19,23H,1,13-14H2,2-8H3,(H,42,51)(H,43,49)
• InChIKey: ZATDAEGCSSQCHH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 138.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.21
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
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 14-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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 166055849) is 14-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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)Nc3c(c4cc(F)c(-c5c(C)ccc6[nH]c(=O)n(C)c56)c(Cl)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 14-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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 ZATDAEGCSSQCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClFN8O4/c1-9-24(48)45-14-23-35(49)43-30-32(46(23)13-19(45)7)20-12-21(39)26(25-18(6)10-11-22-33(25)44(8)37(51)42-22)27(38)31(20)47(36(30)50)34-28(16(2)3)40-15-41-29(34)17(4)5/h9-12,15-17,19,23H,1,13-14H2,2-8H3,(H,42,51)(H,43,49).

What are the key properties of 14-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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 713.21 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14-chloro-15-(3,5-dimethyl-2-oxo-1H-benzimidazol-4-yl)-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-16-fluoro-4-methyl-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 166055849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).