2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride

C16H22Cl2N2O2 — CID 21271482

IUPAC2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride
SMILESCl.O=C1c2cccnc2OC(CCCl)CN1C1CCCCC1
InChIInChI=1S/C16H21ClN2O2.ClH/c17-9-8-13-11-19(12-5-2-1-3-6-12)16(20)14-7-4-10-18-15(14)21-13;/h4,7,10,12-13H,1-3,5-6,8-9,11H2;1H
InChIKeyJBOHPFYDFLKAKI-UHFFFAOYSA-N
MW345.27 g/mol
LogP3.67
Rot. Bonds3

About 2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride

2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride (PubChem CID 21271482) has the molecular formula C16H22Cl2N2O2 and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride
PubChem CID21271482
Molecular FormulaC16H22Cl2N2O2
Molecular Weight345.27 g/mol
Exact Mass344.11
IUPAC Name2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride
SMILESCl.O=C1c2cccnc2OC(CCCl)CN1C1CCCCC1
InChIInChI=1S/C16H21ClN2O2.ClH/c17-9-8-13-11-19(12-5-2-1-3-6-12)16(20)14-7-4-10-18-15(14)21-13;/h4,7,10,12-13H,1-3,5-6,8-9,11H2;1H
InChIKeyJBOHPFYDFLKAKI-UHFFFAOYSA-N
XLogP3.67
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 125418523
2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one
CID 21271522
3-cyclohexyl-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 115064770
1-cyclohexyl-3-methylpyrido[2,3-b][1,4]oxazin-2-one
CID 11831725
8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799977
5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799947
N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
CID 20908963
8-methyl-5-propan-2-yl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799260
6-(1-benzylpiperidin-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 50952033
2-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 21271453
2-cyclodecylisoindole-1,3-dione
CID 123786237
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride?
The IUPAC name of 2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride (CID 21271482) is 2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride.
What is the SMILES notation for 2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride?
The canonical SMILES for 2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride is Cl.O=C1c2cccnc2OC(CCCl)CN1C1CCCCC1.
What is the InChIKey of 2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride?
The InChIKey is JBOHPFYDFLKAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2.ClH/c17-9-8-13-11-19(12-5-2-1-3-6-12)16(20)14-7-4-10-18-15(14)21-13;/h4,7,10,12-13H,1-3,5-6,8-9,11H2;1H.
What are the key properties of 2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride?
2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride has a molecular weight of 345.27 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride is sourced from PubChem (CID 21271482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).