1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone

C33H37N3O3 — CID 126714539

About 1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone

1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone (PubChem CID 126714539) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone.

Molecular Properties

• Compound Name: 1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone
• PubChem CID: 126714539
• Molecular Formula: C33H37N3O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.28
• IUPAC Name: 1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone
• SMILES: COc1ccc2c(c1)C=C(C(=O)N1CC3CCC(C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(C)=O)cc21
• InChI: InChI=1S/C33H37N3O3/c1-20(37)22-8-12-29-30(16-22)36-17-24(33(38)35-18-25-9-10-26(19-35)34-25)14-23-15-27(39-2)11-13-28(23)32(36)31(29)21-6-4-3-5-7-21/h8,11-16,21,25-26,34H,3-7,9-10,17-19H2,1-2H3
• InChIKey: YEMHFILHVFIVKP-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone?

The IUPAC name of 1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone (CID 126714539) is 1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone.

What is the SMILES notation for 1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone?

The canonical SMILES for 1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone is COc1ccc2c(c1)C=C(C(=O)N1CC3CCC(C1)N3)Cn1c-2c(C2CCCCC2)c2ccc(C(C)=O)cc21.

What is the InChIKey of 1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone?

The InChIKey is YEMHFILHVFIVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-20(37)22-8-12-29-30(16-22)36-17-24(33(38)35-18-25-9-10-26(19-35)34-25)14-23-15-27(39-2)11-13-28(23)32(36)31(29)21-6-4-3-5-7-21/h8,11-16,21,25-26,34H,3-7,9-10,17-19H2,1-2H3.

What are the key properties of 1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone?

1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone has a molecular weight of 523.68 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[13-cyclohexyl-6-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepin-10-yl]ethanone is sourced from PubChem (CID 126714539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).