N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine

C30H28F2N6O — CID 57389430

About N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine

N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine (PubChem CID 57389430) has the molecular formula C30H28F2N6O and a molecular weight of 526.59 g/mol. Its IUPAC name is N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine
• PubChem CID: 57389430
• Molecular Formula: C30H28F2N6O
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.23
• IUPAC Name: N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine
• SMILES: Cc1ncnc(N2CCOc3ccc(-c4ccc5nc(NCCF)[nH]c5c4)cc3C2)c1Cc1ccc(F)cc1
• InChI: InChI=1S/C30H28F2N6O/c1-19-25(14-20-2-6-24(32)7-3-20)29(35-18-34-19)38-12-13-39-28-9-5-21(15-23(28)17-38)22-4-8-26-27(16-22)37-30(36-26)33-11-10-31/h2-9,15-16,18H,10-14,17H2,1H3,(H2,33,36,37)
• InChIKey: QPTBSXGAOJOCRN-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine?

The IUPAC name of N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine (CID 57389430) is N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine.

What is the SMILES notation for N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine?

The canonical SMILES for N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine is Cc1ncnc(N2CCOc3ccc(-c4ccc5nc(NCCF)[nH]c5c4)cc3C2)c1Cc1ccc(F)cc1.

What is the InChIKey of N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine?

The InChIKey is QPTBSXGAOJOCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O/c1-19-25(14-20-2-6-24(32)7-3-20)29(35-18-34-19)38-12-13-39-28-9-5-21(15-23(28)17-38)22-4-8-26-27(16-22)37-30(36-26)33-11-10-31/h2-9,15-16,18H,10-14,17H2,1H3,(H2,33,36,37).

What are the key properties of N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine?

N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine has a molecular weight of 526.59 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoroethyl)-6-[4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 57389430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).