7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one

C26H29ClN2O3 — CID 70404046

About 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one

7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 70404046) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

• Compound Name: 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
• PubChem CID: 70404046
• Molecular Formula: C26H29ClN2O3
• Molecular Weight: 452.98 g/mol
• Exact Mass: 452.19
• IUPAC Name: 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
• SMILES: COc1ccc(C2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)C2Cc2ccco2)cc1
• InChI: InChI=1S/C26H29ClN2O3/c1-28(2)12-13-29-25-11-8-20(27)15-19(25)16-23(18-6-9-21(31-3)10-7-18)24(26(29)30)17-22-5-4-14-32-22/h4-11,14-15,23-24H,12-13,16-17H2,1-3H3
• InChIKey: QJHQUJQSXQJBKJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 45.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.98
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The IUPAC name of 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 70404046) is 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one.

What is the SMILES notation for 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The canonical SMILES for 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc(C2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)C2Cc2ccco2)cc1.

What is the InChIKey of 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?

The InChIKey is QJHQUJQSXQJBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-28(2)12-13-29-25-11-8-20(27)15-19(25)16-23(18-6-9-21(31-3)10-7-18)24(26(29)30)17-22-5-4-14-32-22/h4-11,14-15,23-24H,12-13,16-17H2,1-3H3.

What are the key properties of 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one?

7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 452.98 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[2-(dimethylamino)ethyl]-3-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 70404046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).