11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H21ClN2O4 — CID 4968023

About 11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 4968023) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 4968023
• Molecular Formula: C21H21ClN2O4
• Molecular Weight: 400.86 g/mol
• Exact Mass: 400.12
• IUPAC Name: 11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1cc2c(cc1Cl)OCCCO2)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C21H21ClN2O4/c22-16-9-19-18(27-5-2-6-28-19)8-15(16)21(26)23-10-13-7-14(12-23)17-3-1-4-20(25)24(17)11-13/h1,3-4,8-9,13-14H,2,5-7,10-12H2
• InChIKey: QKXRDCMCQAKVOL-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.86
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 4968023) is 11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cc2c(cc1Cl)OCCCO2)N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is QKXRDCMCQAKVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c22-16-9-19-18(27-5-2-6-28-19)8-15(16)21(26)23-10-13-7-14(12-23)17-3-1-4-20(25)24(17)11-13/h1,3-4,8-9,13-14H,2,5-7,10-12H2.

What are the key properties of 11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 400.86 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 4968023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).