(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone

C28H39ClN2O2 — CID 144685980

About (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone (PubChem CID 144685980) has the molecular formula C28H39ClN2O2 and a molecular weight of 471.09 g/mol. Its IUPAC name is (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone
• PubChem CID: 144685980
• Molecular Formula: C28H39ClN2O2
• Molecular Weight: 471.09 g/mol
• Exact Mass: 470.27
• IUPAC Name: (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone
• SMILES: CC1CC2C[C@H](C)CC(C(=O)N3CCC(C(=O)N4CCCCc5cc(Cl)ccc54)CC3)(C1)C2
• InChI: InChI=1S/C28H39ClN2O2/c1-19-13-21-14-20(2)17-28(16-19,18-21)27(33)30-11-8-22(9-12-30)26(32)31-10-4-3-5-23-15-24(29)6-7-25(23)31/h6-7,15,19-22H,3-5,8-14,16-18H2,1-2H3/t19-,20?,21?,28?/m0/s1
• InChIKey: USFNYXJDAARGMI-PSBMHAMUSA-N
• XLogP: 6.10
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.09
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone?

The IUPAC name of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone (CID 144685980) is (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone.

What is the SMILES notation for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone?

The canonical SMILES for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone is CC1CC2C[C@H](C)CC(C(=O)N3CCC(C(=O)N4CCCCc5cc(Cl)ccc54)CC3)(C1)C2.

What is the InChIKey of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone?

The InChIKey is USFNYXJDAARGMI-PSBMHAMUSA-N. The full InChI is InChI=1S/C28H39ClN2O2/c1-19-13-21-14-20(2)17-28(16-19,18-21)27(33)30-11-8-22(9-12-30)26(32)31-10-4-3-5-23-15-24(29)6-7-25(23)31/h6-7,15,19-22H,3-5,8-14,16-18H2,1-2H3/t19-,20?,21?,28?/m0/s1.

What are the key properties of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone?

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone has a molecular weight of 471.09 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-[(3S)-3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 144685980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).