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

C13H16Cl2N2O3 — CID 119418393

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCNCC1
InChIInChI=1S/C13H15ClN2O3.ClH/c14-10-6-9(7-11-12(10)19-8-18-11)13(17)16-4-1-2-15-3-5-16;/h6-7,15H,1-5,8H2;1H
InChIKeyLQWDMYYTTJPENS-UHFFFAOYSA-N
MW319.19 g/mol
LogP1.93
Rot. Bonds1

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

(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride (PubChem CID 119418393) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
PubChem CID119418393
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCNCC1
InChIInChI=1S/C13H15ClN2O3.ClH/c14-10-6-9(7-11-12(10)19-8-18-11)13(17)16-4-1-2-15-3-5-16;/h6-7,15H,1-5,8H2;1H
InChIKeyLQWDMYYTTJPENS-UHFFFAOYSA-N
XLogP1.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
(7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
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(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580497
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46551498
(3-aminopiperidin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119381462
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
(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
[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 119520626
N-[1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446269
(7-chloro-1,3-benzodioxol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226574

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride (CID 119418393) is (7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride is Cl.O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCNCC1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The InChIKey is LQWDMYYTTJPENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3.ClH/c14-10-6-9(7-11-12(10)19-8-18-11)13(17)16-4-1-2-15-3-5-16;/h6-7,15H,1-5,8H2;1H.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride has a molecular weight of 319.19 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119418393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).