(2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C21H21N3O4 — CID 9146461

IUPAC(2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2
InChIInChI=1S/C21H21N3O4/c1-13(22-19(25)11-8-15-6-4-3-5-7-15)20(26)23-16-9-10-18-17(12-16)24-21(27)14(2)28-18/h3-14H,1-2H3,(H,22,25)(H,23,26)(H,24,27)/b11-8+/t13-,14+/m0/s1
InChIKeyUJHQEZMAUNJBIS-PMGKTQQESA-N
MW379.42 g/mol
LogP2.56
Rot. Bonds5

About (2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

(2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 9146461) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID9146461
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2
InChIInChI=1S/C21H21N3O4/c1-13(22-19(25)11-8-15-6-4-3-5-7-15)20(26)23-16-9-10-18-17(12-16)24-21(27)14(2)28-18/h3-14H,1-2H3,(H,22,25)(H,23,26)(H,24,27)/b11-8+/t13-,14+/m0/s1
InChIKeyUJHQEZMAUNJBIS-PMGKTQQESA-N
XLogP2.56
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46520996
(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid
CID 60941117
(E)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43014018
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
N-(4-acetamidophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51160433
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2-methyl-N-[(2S)-3-methyl-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxobutan-2-yl]benzamide
CID 9145392
(2R)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-phenoxy-2-phenylacetamide
CID 51955827
2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273978
(2S)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-phenylpentanamide
CID 9145292
2-methyl-N-[(2S)-4-methyl-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-1-oxopentan-2-yl]benzamide
CID 9145426

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 9146461) is (2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2.
What is the InChIKey of (2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is UJHQEZMAUNJBIS-PMGKTQQESA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(22-19(25)11-8-15-6-4-3-5-7-15)20(26)23-16-9-10-18-17(12-16)24-21(27)14(2)28-18/h3-14H,1-2H3,(H,22,25)(H,23,26)(H,24,27)/b11-8+/t13-,14+/m0/s1.
What are the key properties of (2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
(2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 379.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 9146461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).