3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C23H16ClN3O2 — CID 148842700

About 3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 148842700) has the molecular formula C23H16ClN3O2 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: 3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 148842700
• Molecular Formula: C23H16ClN3O2
• Molecular Weight: 401.85 g/mol
• Exact Mass: 401.09
• IUPAC Name: 3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
• SMILES: O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nc2ccc(Cl)cc2o1
• InChI: InChI=1S/C23H16ClN3O2/c24-16-10-11-18-20(13-16)29-23(25-18)27-22-19(28)12-15-8-4-5-9-17(15)21(26-22)14-6-2-1-3-7-14/h1-11,13,22H,12H2,(H,25,27)
• InChIKey: OVVXCKBPFCLAJY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 67.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.85
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of 3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 148842700) is 3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

What is the SMILES notation for 3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for 3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nc2ccc(Cl)cc2o1.

What is the InChIKey of 3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is OVVXCKBPFCLAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O2/c24-16-10-11-18-20(13-16)29-23(25-18)27-22-19(28)12-15-8-4-5-9-17(15)21(26-22)14-6-2-1-3-7-14/h1-11,13,22H,12H2,(H,25,27).

What are the key properties of 3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?

3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 401.85 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 148842700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).