N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide

C18H17ClN2O3 — CID 110764009

IUPACN-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
SMILESO=C1CCOc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2N1
InChIInChI=1S/C18H17ClN2O3/c19-14-3-1-2-12(10-14)6-8-20-18(23)13-4-5-16-15(11-13)21-17(22)7-9-24-16/h1-5,10-11H,6-9H2,(H,20,23)(H,21,22)
InChIKeyIYOSHDJPZVSLEK-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.03
Rot. Bonds4

About N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide

N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide (PubChem CID 110764009) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
PubChem CID110764009
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
SMILESO=C1CCOc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2N1
InChIInChI=1S/C18H17ClN2O3/c19-14-3-1-2-12(10-14)6-8-20-18(23)13-4-5-16-15(11-13)21-17(22)7-9-24-16/h1-5,10-11H,6-9H2,(H,20,23)(H,21,22)
InChIKeyIYOSHDJPZVSLEK-UHFFFAOYSA-N
XLogP3.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]benzamide
CID 110790137
N-[(4-chlorophenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110763970
N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 138742180
2-(3-chlorophenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110778303
3-chloro-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)benzamide
CID 110778268
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 110682823
3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 110787887
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
CID 110790118
N-(furan-2-ylmethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110763960
3,4-dichloro-N-[2-(3-chlorophenyl)ethyl]benzamide
CID 888038
3-methyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110789899
N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795833

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide (CID 110764009) is N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide is O=C1CCOc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2N1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
The InChIKey is IYOSHDJPZVSLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-14-3-1-2-12(10-14)6-8-20-18(23)13-4-5-16-15(11-13)21-17(22)7-9-24-16/h1-5,10-11H,6-9H2,(H,20,23)(H,21,22).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide has a molecular weight of 344.80 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 110764009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).