3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride

C14H18ClNO2 — CID 86006334

IUPAC3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
SMILESCl.O=C1CC(N2CCCC2)COc2ccccc21
InChIInChI=1S/C14H17NO2.ClH/c16-13-9-11(15-7-3-4-8-15)10-17-14-6-2-1-5-12(13)14;/h1-2,5-6,11H,3-4,7-10H2;1H
InChIKeyKSBMARAVUQMRED-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.54
Rot. Bonds1

About 3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride

3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride (PubChem CID 86006334) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
PubChem CID86006334
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
SMILESCl.O=C1CC(N2CCCC2)COc2ccccc21
InChIInChI=1S/C14H17NO2.ClH/c16-13-9-11(15-7-3-4-8-15)10-17-14-6-2-1-5-12(13)14;/h1-2,5-6,11H,3-4,7-10H2;1H
InChIKeyKSBMARAVUQMRED-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-chromen-3-yl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane
CID 56859547
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
1-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperazine
CID 68706500
1-(2,3-dihydro-1,4-benzodioxin-3-yl)piperidine
CID 54425684
3-[2-(dimethylamino)ethylamino]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride
CID 160788965
1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]pyrrolidine
CID 125478085
6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 170308294
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-4-phenylpiperazine
CID 92968612
3,4-dihydro-2H-chromen-3-yl-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 22578087
2-[(3S)-5-oxooxolan-3-yl]isoindole-1,3-dione
CID 121003419
(3S)-3-phenyl-2,3-dihydrochromen-4-one
CID 6928388
(6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid
CID 86691954

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride?
The IUPAC name of 3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride (CID 86006334) is 3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride.
What is the SMILES notation for 3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride?
The canonical SMILES for 3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride is Cl.O=C1CC(N2CCCC2)COc2ccccc21.
What is the InChIKey of 3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride?
The InChIKey is KSBMARAVUQMRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.ClH/c16-13-9-11(15-7-3-4-8-15)10-17-14-6-2-1-5-12(13)14;/h1-2,5-6,11H,3-4,7-10H2;1H.
What are the key properties of 3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride?
3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride is sourced from PubChem (CID 86006334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).