N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

C19H18F2N2O3 — CID 9225138

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESC[C@H](NC(=O)CN1C(=O)CCOc2ccccc21)c1ccc(F)cc1F
InChIInChI=1S/C19H18F2N2O3/c1-12(14-7-6-13(20)10-15(14)21)22-18(24)11-23-16-4-2-3-5-17(16)26-9-8-19(23)25/h2-7,10,12H,8-9,11H2,1H3,(H,22,24)/t12-/m0/s1
InChIKeyFWSOIQZBMYSZAN-LBPRGKRZSA-N
MW360.36 g/mol
LogP2.96
Rot. Bonds4

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 9225138) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
PubChem CID9225138
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESC[C@H](NC(=O)CN1C(=O)CCOc2ccccc21)c1ccc(F)cc1F
InChIInChI=1S/C19H18F2N2O3/c1-12(14-7-6-13(20)10-15(14)21)22-18(24)11-23-16-4-2-3-5-17(16)26-9-8-19(23)25/h2-7,10,12H,8-9,11H2,1H3,(H,22,24)/t12-/m0/s1
InChIKeyFWSOIQZBMYSZAN-LBPRGKRZSA-N
XLogP2.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
N-[(1S)-1-(furan-2-yl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9482186
N-(5-fluoro-2-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9208520
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9162371
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9258397
N-[2-(3-fluorophenyl)cyclopropyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 71884287
methyl (2R)-4-methylsulfanyl-2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]butanoate
CID 9427133
2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]-2-phenylacetamide
CID 71900075
N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9038995
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 98716008
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406976

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 9225138) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is C[C@H](NC(=O)CN1C(=O)CCOc2ccccc21)c1ccc(F)cc1F.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The InChIKey is FWSOIQZBMYSZAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-12(14-7-6-13(20)10-15(14)21)22-18(24)11-23-16-4-2-3-5-17(16)26-9-8-19(23)25/h2-7,10,12H,8-9,11H2,1H3,(H,22,24)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 360.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 9225138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).