azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone

C14H16ClNO3 — CID 9401585

IUPACazepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CCCCCC1
InChIInChI=1S/C14H16ClNO3/c15-11-7-10(8-12-13(11)19-9-18-12)14(17)16-5-3-1-2-4-6-16/h7-8H,1-6,9H2
InChIKeyYEFWBGNVXMUYAF-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.08
Rot. Bonds1

About azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone

azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone (PubChem CID 9401585) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
PubChem CID9401585
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nameazepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CCCCCC1
InChIInChI=1S/C14H16ClNO3/c15-11-7-10(8-12-13(11)19-9-18-12)14(17)16-5-3-1-2-4-6-16/h7-8H,1-6,9H2
InChIKeyYEFWBGNVXMUYAF-UHFFFAOYSA-N
XLogP3.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46551498
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671947
(3-aminopiperidin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119381462
(7-chloro-1,3-benzodioxol-5-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493369
N-[1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446269
(4-benzyl-1,4-diazepan-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 30898510
[4-(1-aminoethyl)piperidin-1-yl]-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 119520626
(4-benzylpiperazin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9402325
(7-chloro-1,3-benzodioxol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580497

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone (CID 9401585) is azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone is O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone?
The InChIKey is YEFWBGNVXMUYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-11-7-10(8-12-13(11)19-9-18-12)14(17)16-5-3-1-2-4-6-16/h7-8H,1-6,9H2.
What are the key properties of azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone?
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone has a molecular weight of 281.74 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 9401585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).