N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide

C32H28ClFN6O3 — CID 90415004

About N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide

N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide (PubChem CID 90415004) has the molecular formula C32H28ClFN6O3 and a molecular weight of 599.07 g/mol. Its IUPAC name is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
• PubChem CID: 90415004
• Molecular Formula: C32H28ClFN6O3
• Molecular Weight: 599.07 g/mol
• Exact Mass: 598.19
• IUPAC Name: N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
• SMILES: CC(C)(C)C(=O)N1CCOc2nc(C(=O)Nc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)ccc21
• InChI: InChI=1S/C32H28ClFN6O3/c1-32(2,3)31(42)40-11-12-43-30-26(40)10-9-25(37-30)29(41)38-28-15-22(23(33)16-35-28)20-7-8-24-27(14-20)39(18-36-24)17-19-5-4-6-21(34)13-19/h4-10,13-16,18H,11-12,17H2,1-3H3,(H,35,38,41)
• InChIKey: NQDMDVWOORFYIX-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.07
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?

The IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide (CID 90415004) is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide.

What is the SMILES notation for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?

The canonical SMILES for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide is CC(C)(C)C(=O)N1CCOc2nc(C(=O)Nc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)ccc21.

What is the InChIKey of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?

The InChIKey is NQDMDVWOORFYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN6O3/c1-32(2,3)31(42)40-11-12-43-30-26(40)10-9-25(37-30)29(41)38-28-15-22(23(33)16-35-28)20-7-8-24-27(14-20)39(18-36-24)17-19-5-4-6-21(34)13-19/h4-10,13-16,18H,11-12,17H2,1-3H3,(H,35,38,41).

What are the key properties of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide?

N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide has a molecular weight of 599.07 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-(2,2-dimethylpropanoyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 90415004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).