1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one

C29H25ClN2O2 — CID 158319870

About 1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one

1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one (PubChem CID 158319870) has the molecular formula C29H25ClN2O2 and a molecular weight of 468.98 g/mol. Its IUPAC name is 1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one
• PubChem CID: 158319870
• Molecular Formula: C29H25ClN2O2
• Molecular Weight: 468.98 g/mol
• Exact Mass: 468.16
• IUPAC Name: 1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one
• SMILES: Cc1ccc(CC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3cc(C)ccc3-c3c(C)noc32)cc1
• InChI: InChI=1S/C29H25ClN2O2/c1-17-4-7-20(8-5-17)15-23(33)16-26-29-27(19(3)32-34-29)24-13-6-18(2)14-25(24)28(31-26)21-9-11-22(30)12-10-21/h4-14,26H,15-16H2,1-3H3/t26-/m0/s1
• InChIKey: GOSFYAMFJSXLOA-SANMLTNESA-N
• XLogP: 7.01
• TPSA: 55.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.98
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one?

The IUPAC name of 1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one (CID 158319870) is 1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one.

What is the SMILES notation for 1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one?

The canonical SMILES for 1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one is Cc1ccc(CC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3cc(C)ccc3-c3c(C)noc32)cc1.

What is the InChIKey of 1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one?

The InChIKey is GOSFYAMFJSXLOA-SANMLTNESA-N. The full InChI is InChI=1S/C29H25ClN2O2/c1-17-4-7-20(8-5-17)15-23(33)16-26-29-27(19(3)32-34-29)24-13-6-18(2)14-25(24)28(31-26)21-9-11-22(30)12-10-21/h4-14,26H,15-16H2,1-3H3/t26-/m0/s1.

What are the key properties of 1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one?

1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one has a molecular weight of 468.98 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one is sourced from PubChem (CID 158319870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).