2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one

C16H17ClN2O2 — CID 21271522

IUPAC2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one
SMILESCc1cc2c(c3ncccc13)OC(CCCl)CN(C)C2=O
InChIInChI=1S/C16H17ClN2O2/c1-10-8-13-15(14-12(10)4-3-7-18-14)21-11(5-6-17)9-19(2)16(13)20/h3-4,7-8,11H,5-6,9H2,1-2H3
InChIKeyCPFPYNLCRRZDGV-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.01
Rot. Bonds2

About 2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one

2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one (PubChem CID 21271522) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one
PubChem CID21271522
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one
SMILESCc1cc2c(c3ncccc13)OC(CCCl)CN(C)C2=O
InChIInChI=1S/C16H17ClN2O2/c1-10-8-13-15(14-12(10)4-3-7-18-14)21-11(5-6-17)9-19(2)16(13)20/h3-4,7-8,11H,5-6,9H2,1-2H3
InChIKeyCPFPYNLCRRZDGV-UHFFFAOYSA-N
XLogP3.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.01
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

(5S)-5-(2-chloroethyl)-3-methyl-1,3-oxazolidin-2-one
CID 67918701
2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride
CID 21271482
5-(3-chloropyrrolidin-1-yl)sulfonyl-8-methylquinoline
CID 104774152
3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 110685355
2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[4,3-h][1,4]benzoxazepin-5-one
CID 21271450
7-[[4-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]-5-methylquinolin-8-ol
CID 157165811
1-(6-chloro-8-methylquinolin-5-yl)-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
CID 95774160
5,7-dimethylquinolin-8-ol
CID 118341298
N-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]pyridine-2-carboxamide
CID 110741555
4-(aminomethyl)-1-(8-methylquinolin-5-yl)pyrrolidin-2-one
CID 168659792
4-[2-(dimethylamino)ethyl]-2-methyl-3,4-dihydropyrido[3,2-g][1,4]benzoxazepine-1-thione
CID 21271610
5-methyl-7-(piperidin-1-ylmethyl)quinolin-8-ol
CID 23765907

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one?
The IUPAC name of 2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one (CID 21271522) is 2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one.
What is the SMILES notation for 2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one?
The canonical SMILES for 2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one is Cc1cc2c(c3ncccc13)OC(CCCl)CN(C)C2=O.
What is the InChIKey of 2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one?
The InChIKey is CPFPYNLCRRZDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10-8-13-15(14-12(10)4-3-7-18-14)21-11(5-6-17)9-19(2)16(13)20/h3-4,7-8,11H,5-6,9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one?
2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one has a molecular weight of 304.78 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4,7-dimethyl-2,3-dihydropyrido[3,2-i][1,4]benzoxazepin-5-one is sourced from PubChem (CID 21271522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).