2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide

C24H22ClFN2O2 — CID 95055965

IUPAC2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1COc2ccc(Cl)cc2N1Cc1ccccc1)NCc1ccc(F)cc1
InChIInChI=1S/C24H22ClFN2O2/c25-19-8-11-23-22(12-19)28(15-18-4-2-1-3-5-18)21(16-30-23)13-24(29)27-14-17-6-9-20(26)10-7-17/h1-12,21H,13-16H2,(H,27,29)/t21-/m0/s1
InChIKeyVOOQIYRUJAYRGE-NRFANRHFSA-N
MW424.90 g/mol
LogP4.95
Rot. Bonds6

About 2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 95055965) has the molecular formula C24H22ClFN2O2 and a molecular weight of 424.90 g/mol. Its IUPAC name is 2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID95055965
Molecular FormulaC24H22ClFN2O2
Molecular Weight424.90 g/mol
Exact Mass424.14
IUPAC Name2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(C[C@H]1COc2ccc(Cl)cc2N1Cc1ccccc1)NCc1ccc(F)cc1
InChIInChI=1S/C24H22ClFN2O2/c25-19-8-11-23-22(12-19)28(15-18-4-2-1-3-5-18)21(16-30-23)13-24(29)27-14-17-6-9-20(26)10-7-17/h1-12,21H,13-16H2,(H,27,29)/t21-/m0/s1
InChIKeyVOOQIYRUJAYRGE-NRFANRHFSA-N
XLogP4.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 54.95
H-Bond Donors ≤ 51
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-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 53034046
2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055925
2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 92710411
2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-fluorophenyl)acetamide
CID 95055810
2-[(3R)-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-prop-2-enylacetamide
CID 95055991
N-benzyl-2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034102
N-benzyl-2-[(3R)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95055944
N-benzyl-2-[(3S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95055943
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 53077827
1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone
CID 95055929
N-benzyl-2-(4-benzyl-5,6-dioxomorpholin-3-yl)acetamide
CID 4913572

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 95055965) is 2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(C[C@H]1COc2ccc(Cl)cc2N1Cc1ccccc1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is VOOQIYRUJAYRGE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22ClFN2O2/c25-19-8-11-23-22(12-19)28(15-18-4-2-1-3-5-18)21(16-30-23)13-24(29)27-14-17-6-9-20(26)10-7-17/h1-12,21H,13-16H2,(H,27,29)/t21-/m0/s1.
What are the key properties of 2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 424.90 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 95055965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).