1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone

C23H27ClN2O2 — CID 95055929

IUPAC1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone
SMILESO=C(C[C@H]1COc2ccc(Cl)cc2N1Cc1ccccc1)N1CCCCCC1
InChIInChI=1S/C23H27ClN2O2/c24-19-10-11-22-21(14-19)26(16-18-8-4-3-5-9-18)20(17-28-22)15-23(27)25-12-6-1-2-7-13-25/h3-5,8-11,14,20H,1-2,6-7,12-13,15-17H2/t20-/m0/s1
InChIKeyYGYFKAJYJLMQRW-FQEVSTJZSA-N
MW398.93 g/mol
LogP4.90
Rot. Bonds4

About 1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone

1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone (PubChem CID 95055929) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone
PubChem CID95055929
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone
SMILESO=C(C[C@H]1COc2ccc(Cl)cc2N1Cc1ccccc1)N1CCCCCC1
InChIInChI=1S/C23H27ClN2O2/c24-19-10-11-22-21(14-19)26(16-18-8-4-3-5-9-18)20(17-28-22)15-23(27)25-12-6-1-2-7-13-25/h3-5,8-11,14,20H,1-2,6-7,12-13,15-17H2/t20-/m0/s1
InChIKeyYGYFKAJYJLMQRW-FQEVSTJZSA-N
XLogP4.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034093
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 53034034
2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone
CID 95055884
2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95055965
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-chlorophenyl)acetamide
CID 93065925
2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055925
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide
CID 53034029
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cycloheptylacetamide
CID 95055807
3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 163338566
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 97043879
2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-4-yl]acetic acid
CID 115060184
ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
CID 46344356

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone (CID 95055929) is 1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone is O=C(C[C@H]1COc2ccc(Cl)cc2N1Cc1ccccc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone?
The InChIKey is YGYFKAJYJLMQRW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c24-19-10-11-22-21(14-19)26(16-18-8-4-3-5-9-18)20(17-28-22)15-23(27)25-12-6-1-2-7-13-25/h3-5,8-11,14,20H,1-2,6-7,12-13,15-17H2/t20-/m0/s1.
What are the key properties of 1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone?
1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone has a molecular weight of 398.93 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone is sourced from PubChem (CID 95055929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).