(3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one

C₁₉H₂₄ClNO — CID 159027118

About (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one

(3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 159027118) has the molecular formula C₁₉H₂₄ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

• Compound Name: (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one
• PubChem CID: 159027118
• Molecular Formula: C₁₉H₂₄ClNO
• Molecular Weight: 317.86 g/mol
• Exact Mass: 317.15
• IUPAC Name: (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one
• SMILES: CC(C)[C@@H]1N=C(C2CCCCC2)c2cc(Cl)ccc2CC1=O
• InChI: InChI=1S/C19H24ClNO/c1-12(2)18-17(22)10-14-8-9-15(20)11-16(14)19(21-18)13-6-4-3-5-7-13/h8-9,11-13,18H,3-7,10H2,1-2H3/t18-/m0/s1
• InChIKey: JUKLVRBARWAXKI-SFHVURJKSA-N
• XLogP: 4.86
• TPSA: 29.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.86
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one?

The IUPAC name of (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one (CID 159027118) is (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one.

What is the SMILES notation for (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one?

The canonical SMILES for (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one is CC(C)[C@@H]1N=C(C2CCCCC2)c2cc(Cl)ccc2CC1=O.

What is the InChIKey of (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one?

The InChIKey is JUKLVRBARWAXKI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-12(2)18-17(22)10-14-8-9-15(20)11-16(14)19(21-18)13-6-4-3-5-7-13/h8-9,11-13,18H,3-7,10H2,1-2H3/t18-/m0/s1.

What are the key properties of (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one?

(3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 317.86 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-chloro-1-cyclohexyl-3-propan-2-yl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 159027118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159027118 — identifiers, structure, computed properties (public domain)

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