(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone

C22H21ClN4O3 — CID 27674469

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)c2nc3ccccc3nc21
InChIInChI=1S/C22H21ClN4O3/c1-26-8-4-9-27(21-20(26)24-16-6-2-3-7-17(16)25-21)22(28)14-12-15(23)19-18(13-14)29-10-5-11-30-19/h2-3,6-7,12-13H,4-5,8-11H2,1H3
InChIKeyNYXZOVWSNCQGNN-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.93
Rot. Bonds1

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone (PubChem CID 27674469) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
PubChem CID27674469
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
SMILESCN1CCCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)c2nc3ccccc3nc21
InChIInChI=1S/C22H21ClN4O3/c1-26-8-4-9-27(21-20(26)24-16-6-2-3-7-17(16)25-21)22(28)14-12-15(23)19-18(13-14)29-10-5-11-30-19/h2-3,6-7,12-13H,4-5,8-11H2,1H3
InChIKeyNYXZOVWSNCQGNN-UHFFFAOYSA-N
XLogP3.93
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-methylphenyl)methanone
CID 9192955
(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 4855032
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 43062745
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 8891490
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55969626
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26287038
(2,5-dichlorophenyl)-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 16609536
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46445991
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
(2,4-dimethoxyphenyl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
CID 27674177
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 38000552

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone (CID 27674469) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone is CN1CCCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)c2nc3ccccc3nc21.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
The InChIKey is NYXZOVWSNCQGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-26-8-4-9-27(21-20(26)24-16-6-2-3-7-17(16)25-21)22(28)14-12-15(23)19-18(13-14)29-10-5-11-30-19/h2-3,6-7,12-13H,4-5,8-11H2,1H3.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone has a molecular weight of 424.89 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone is sourced from PubChem (CID 27674469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).