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

C20H19ClN2O4 — CID 4968077

IUPAC11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1cc2c(cc1Cl)OCCO2)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C20H19ClN2O4/c21-15-8-18-17(26-4-5-27-18)7-14(15)20(25)22-9-12-6-13(11-22)16-2-1-3-19(24)23(16)10-12/h1-3,7-8,12-13H,4-6,9-11H2
InChIKeyIHVHHEODSNOEIM-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.53
Rot. Bonds1

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

11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 4968077) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID4968077
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1cc2c(cc1Cl)OCCO2)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C20H19ClN2O4/c21-15-8-18-17(26-4-5-27-18)7-14(15)20(25)22-9-12-6-13(11-22)16-2-1-3-19(24)23(16)10-12/h1-3,7-8,12-13H,4-6,9-11H2
InChIKeyIHVHHEODSNOEIM-UHFFFAOYSA-N
XLogP2.53
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

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
(1R,9S)-11-(2-chloro-5-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 126815096
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370
(1R,9R)-11-(5-chloro-1-benzofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98139696
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129276
2,4-dichloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide
CID 6575478
11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
(1S,9R)-11-(1H-indole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 51896488
11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4967849
11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869967
6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-1H-pyrimidine-2,4-dione
CID 92919012

Frequently Asked Questions

What is the IUPAC name of 11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 4968077) is 11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cc2c(cc1Cl)OCCO2)N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is IHVHHEODSNOEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c21-15-8-18-17(26-4-5-27-18)7-14(15)20(25)22-9-12-6-13(11-22)16-2-1-3-19(24)23(16)10-12/h1-3,7-8,12-13H,4-6,9-11H2.
What are the key properties of 11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 386.84 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 4968077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).