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

C22H24ClFN2O2 — CID 95055925

IUPAC2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
SMILESO=C(C[C@H]1COc2ccc(Cl)cc2N1Cc1ccc(F)cc1)NC1CCCC1
InChIInChI=1S/C22H24ClFN2O2/c23-16-7-10-21-20(11-16)26(13-15-5-8-17(24)9-6-15)19(14-28-21)12-22(27)25-18-3-1-2-4-18/h5-11,18-19H,1-4,12-14H2,(H,25,27)/t19-/m0/s1
InChIKeyRONHDDQYNFMGSH-IBGZPJMESA-N
MW402.90 g/mol
LogP4.70
Rot. Bonds5

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

2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide (PubChem CID 95055925) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
PubChem CID95055925
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Name2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
SMILESO=C(C[C@H]1COc2ccc(Cl)cc2N1Cc1ccc(F)cc1)NC1CCCC1
InChIInChI=1S/C22H24ClFN2O2/c23-16-7-10-21-20(11-16)26(13-15-5-8-17(24)9-6-15)19(14-28-21)12-22(27)25-18-3-1-2-4-18/h5-11,18-19H,1-4,12-14H2,(H,25,27)/t19-/m0/s1
InChIKeyRONHDDQYNFMGSH-IBGZPJMESA-N
XLogP4.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95055965
2-(6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cycloheptylacetamide
CID 53034082
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
2-[(3R)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055889
2-[(3S)-4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide
CID 95055888
N-benzyl-2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034093
2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-fluorophenyl)acetamide
CID 95055810
1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone
CID 95055929
2-[(3R)-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-prop-2-enylacetamide
CID 95055991
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
2-[(3-chloro-4-fluorophenyl)methylamino]-N-cyclohexylacetamide
CID 62537472

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide?
The IUPAC name of 2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide (CID 95055925) is 2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide is O=C(C[C@H]1COc2ccc(Cl)cc2N1Cc1ccc(F)cc1)NC1CCCC1.
What is the InChIKey of 2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide?
The InChIKey is RONHDDQYNFMGSH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24ClFN2O2/c23-16-7-10-21-20(11-16)26(13-15-5-8-17(24)9-6-15)19(14-28-21)12-22(27)25-18-3-1-2-4-18/h5-11,18-19H,1-4,12-14H2,(H,25,27)/t19-/m0/s1.
What are the key properties of 2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide?
2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide has a molecular weight of 402.90 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-chloro-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 95055925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).