(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C16H14ClFN2O2 — CID 92701420

IUPAC(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccc(F)cc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C16H14ClFN2O2/c1-10-9-20(14-8-11(17)2-7-15(14)22-10)16(21)19-13-5-3-12(18)4-6-13/h2-8,10H,9H2,1H3,(H,19,21)/t10-/m0/s1
InChIKeyXUFQLCLINNVZJI-JTQLQIEISA-N
MW320.75 g/mol
LogP4.30
Rot. Bonds1

About (2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 92701420) has the molecular formula C16H14ClFN2O2 and a molecular weight of 320.75 g/mol. Its IUPAC name is (2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID92701420
Molecular FormulaC16H14ClFN2O2
Molecular Weight320.75 g/mol
Exact Mass320.07
IUPAC Name(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccc(F)cc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C16H14ClFN2O2/c1-10-9-20(14-8-11(17)2-7-15(14)22-10)16(21)19-13-5-3-12(18)4-6-13/h2-8,10H,9H2,1H3,(H,19,21)/t10-/m0/s1
InChIKeyXUFQLCLINNVZJI-JTQLQIEISA-N
XLogP4.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521456
(2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92668144
ethyl 3-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate
CID 22521462
methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate
CID 92682509
(2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92682505
6-chloro-N-(2,5-difluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521511
6-chloro-N-[1-(dimethylamino)-2-methylpropan-2-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 167958422
N-(5-chloro-2-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521403
(2S)-6-chloro-N-(4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491401
2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-fluorophenyl)acetamide
CID 23409151
6-chloro-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521483
N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521581

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of (2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 92701420) is (2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for (2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for (2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is C[C@H]1CN(C(=O)Nc2ccc(F)cc2)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is XUFQLCLINNVZJI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClFN2O2/c1-10-9-20(14-8-11(17)2-7-15(14)22-10)16(21)19-13-5-3-12(18)4-6-13/h2-8,10H,9H2,1H3,(H,19,21)/t10-/m0/s1.
What are the key properties of (2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 320.75 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 92701420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).