(7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

C21H23ClN2O4 — CID 24620115

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3cc(Cl)c4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-26-17-5-3-15(4-6-17)13-23-7-2-8-24(10-9-23)21(25)16-11-18(22)20-19(12-16)27-14-28-20/h3-6,11-12H,2,7-10,13-14H2,1H3
InChIKeyZXCVRKWSOQJTTA-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.43
Rot. Bonds4

About (7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

(7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 24620115) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID24620115
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3cc(Cl)c4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-26-17-5-3-15(4-6-17)13-23-7-2-8-24(10-9-23)21(25)16-11-18(22)20-19(12-16)27-14-28-20/h3-6,11-12H,2,7-10,13-14H2,1H3
InChIKeyZXCVRKWSOQJTTA-UHFFFAOYSA-N
XLogP3.43
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 30898510
(4-benzylpiperazin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9402325
(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
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55488391
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46551498
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
(4-chloro-1H-pyrrol-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810863
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 24620115) is (7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is COc1ccc(CN2CCCN(C(=O)c3cc(Cl)c4c(c3)OCO4)CC2)cc1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ZXCVRKWSOQJTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-26-17-5-3-15(4-6-17)13-23-7-2-8-24(10-9-23)21(25)16-11-18(22)20-19(12-16)27-14-28-20/h3-6,11-12H,2,7-10,13-14H2,1H3.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
(7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 402.88 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 24620115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).