(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone

C20H21ClN2O3 — CID 30898510

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O3/c21-17-11-16(12-18-19(17)26-14-25-18)20(24)23-8-4-7-22(9-10-23)13-15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13-14H2
InChIKeyFCANAPMSUGOXHF-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.42
Rot. Bonds3

About (4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone

(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone (PubChem CID 30898510) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
PubChem CID30898510
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O3/c21-17-11-16(12-18-19(17)26-14-25-18)20(24)23-8-4-7-22(9-10-23)13-15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13-14H2
InChIKeyFCANAPMSUGOXHF-UHFFFAOYSA-N
XLogP3.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperazin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9402325
(7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 24620115
(7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226574
(7-chloro-1,3-benzodioxol-5-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24552581
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 39758995
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46551498
(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393
1,3-benzodioxol-5-yl-[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23762555
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone (CID 30898510) is (4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone is O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone?
The InChIKey is FCANAPMSUGOXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c21-17-11-16(12-18-19(17)26-14-25-18)20(24)23-8-4-7-22(9-10-23)13-15-5-2-1-3-6-15/h1-3,5-6,11-12H,4,7-10,13-14H2.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone has a molecular weight of 372.85 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 30898510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).