2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide

C23H21N3O3 — CID 52545533

IUPAC2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N[C@H](c2ccccc2)c2ccccn2)C1=O
InChIInChI=1S/C23H21N3O3/c1-16-23(28)26(19-12-5-6-13-20(19)29-16)15-21(27)25-22(17-9-3-2-4-10-17)18-11-7-8-14-24-18/h2-14,16,22H,15H2,1H3,(H,25,27)/t16-,22+/m0/s1
InChIKeyPAQPPPOVMGKYHY-KSFYIVLOSA-N
MW387.44 g/mol
LogP3.10
Rot. Bonds5

About 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide

2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide (PubChem CID 52545533) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide
PubChem CID52545533
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide
SMILESC[C@@H]1Oc2ccccc2N(CC(=O)N[C@H](c2ccccc2)c2ccccn2)C1=O
InChIInChI=1S/C23H21N3O3/c1-16-23(28)26(19-12-5-6-13-20(19)29-16)15-21(27)25-22(17-9-3-2-4-10-17)18-11-7-8-14-24-18/h2-14,16,22H,15H2,1H3,(H,25,27)/t16-,22+/m0/s1
InChIKeyPAQPPPOVMGKYHY-KSFYIVLOSA-N
XLogP3.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide with MolForge

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Related Compounds

2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide
CID 52545532
N-methyl-2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(S)-phenyl(pyridin-2-yl)methyl]acetamide
CID 51956918
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24586565
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
(2R,3S)-2-methyl-3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 125153283
N-[(2S)-butan-2-yl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28522105
N-(dicyclopropylmethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24620792
N-(dicyclopropylmethyl)-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 30263890
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119136626
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methyl-2-pyridinyl)acetamide
CID 3224977
N-(2-amino-2-phenylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119528686

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide?
The IUPAC name of 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide (CID 52545533) is 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide is C[C@@H]1Oc2ccccc2N(CC(=O)N[C@H](c2ccccc2)c2ccccn2)C1=O.
What is the InChIKey of 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide?
The InChIKey is PAQPPPOVMGKYHY-KSFYIVLOSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-16-23(28)26(19-12-5-6-13-20(19)29-16)15-21(27)25-22(17-9-3-2-4-10-17)18-11-7-8-14-24-18/h2-14,16,22H,15H2,1H3,(H,25,27)/t16-,22+/m0/s1.
What are the key properties of 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide?
2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide has a molecular weight of 387.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide is sourced from PubChem (CID 52545533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).