1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride

C16H23ClN2O2 — CID 163341356

IUPAC1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride
SMILESCl.O=C(C1CNCCOC1)N1CCc2ccccc2CC1
InChIInChI=1S/C16H22N2O2.ClH/c19-16(15-11-17-7-10-20-12-15)18-8-5-13-3-1-2-4-14(13)6-9-18;/h1-4,15,17H,5-12H2;1H
InChIKeyYRQONOHHBBRPFA-UHFFFAOYSA-N
MW310.82 g/mol
LogP1.27
Rot. Bonds1

About 1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride

1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride (PubChem CID 163341356) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride
PubChem CID163341356
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride
SMILESCl.O=C(C1CNCCOC1)N1CCc2ccccc2CC1
InChIInChI=1S/C16H22N2O2.ClH/c19-16(15-11-17-7-10-20-12-15)18-8-5-13-3-1-2-4-14(13)6-9-18;/h1-4,15,17H,5-12H2;1H
InChIKeyYRQONOHHBBRPFA-UHFFFAOYSA-N
XLogP1.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162633951
3,4-dihydro-1H-isoquinolin-2-yl(morpholin-3-yl)methanone;hydrochloride
CID 119669619
(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone
CID 154566749
(4-imidazo[2,1-b][1,3]thiazol-6-yl-4-phenylpiperidin-1-yl)-(1,4-oxazepan-6-yl)methanone;hydrochloride
CID 166599408
1,3-dihydroisoindol-2-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 119777889
(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(1,4-oxazepan-6-yl)methanone
CID 138809824
2,3-dihydroindol-1-yl(morpholin-3-yl)methanone;hydrochloride
CID 119673083
(1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155391221
(3R,5R)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 72848218
cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162626054
(4-phenylpiperidin-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride
CID 119703069
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone
CID 167581445

Frequently Asked Questions

What is the IUPAC name of 1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride?
The IUPAC name of 1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride (CID 163341356) is 1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride.
What is the SMILES notation for 1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride?
The canonical SMILES for 1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride is Cl.O=C(C1CNCCOC1)N1CCc2ccccc2CC1.
What is the InChIKey of 1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride?
The InChIKey is YRQONOHHBBRPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.ClH/c19-16(15-11-17-7-10-20-12-15)18-8-5-13-3-1-2-4-14(13)6-9-18;/h1-4,15,17H,5-12H2;1H.
What are the key properties of 1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride?
1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride has a molecular weight of 310.82 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxazepan-6-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride is sourced from PubChem (CID 163341356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).