N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide

C33H27Cl2FN6O4 — CID 54755282

About N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide (PubChem CID 54755282) has the molecular formula C33H27Cl2FN6O4 and a molecular weight of 661.52 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide
• PubChem CID: 54755282
• Molecular Formula: C33H27Cl2FN6O4
• Molecular Weight: 661.52 g/mol
• Exact Mass: 660.15
• IUPAC Name: N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide
• SMILES: CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc3ccccc3n2CC)C(=O)Nc2ccccc21
• InChI: InChI=1S/C33H27Cl2FN6O4/c1-3-42-25-12-8-7-11-24(25)38-27(42)17-46-33-21(15-19(36)16-37-33)31(43)41-30-32(44)39-23-10-6-5-9-20(23)29(40-30)28-22(35)13-18(34)14-26(28)45-4-2/h5-16,30H,3-4,17H2,1-2H3,(H,39,44)(H,41,43)
• InChIKey: YDRJTBCHIRDJFR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 119.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.52
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide?

The IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide (CID 54755282) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide.

What is the SMILES notation for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide?

The canonical SMILES for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc3ccccc3n2CC)C(=O)Nc2ccccc21.

What is the InChIKey of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide?

The InChIKey is YDRJTBCHIRDJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2FN6O4/c1-3-42-25-12-8-7-11-24(25)38-27(42)17-46-33-21(15-19(36)16-37-33)31(43)41-30-32(44)39-23-10-6-5-9-20(23)29(40-30)28-22(35)13-18(34)14-26(28)45-4-2/h5-16,30H,3-4,17H2,1-2H3,(H,39,44)(H,41,43).

What are the key properties of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide?

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide has a molecular weight of 661.52 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-ethylbenzimidazol-2-yl)methoxy]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 54755282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).