(2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H20N4O4 — CID 135893656

IUPAC(2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)Oc2ccccc21
InChIInChI=1S/C21H20N4O4/c1-13(26)25-11-18(29-17-10-6-5-9-16(17)25)21(28)24(2)12-19-22-15-8-4-3-7-14(15)20(27)23-19/h3-10,18H,11-12H2,1-2H3,(H,22,23,27)/t18-/m0/s1
InChIKeyTTZHXUYFYAWDTL-SFHVURJKSA-N
MW392.42 g/mol
LogP1.70
Rot. Bonds3

About (2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 135893656) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID135893656
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)Oc2ccccc21
InChIInChI=1S/C21H20N4O4/c1-13(26)25-11-18(29-17-10-6-5-9-16(17)25)21(28)24(2)12-19-22-15-8-4-3-7-14(15)20(27)23-19/h3-10,18H,11-12H2,1-2H3,(H,22,23,27)/t18-/m0/s1
InChIKeyTTZHXUYFYAWDTL-SFHVURJKSA-N
XLogP1.70
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 135931573
trans-(1S,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopropane-1-carboxamide
CID 135907141
N-methyl-2-methylsulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135951735
(2R)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 135702776
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136835342
(4R)-N-methyl-2-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-oxaspiro[4.4]nonane-4-carboxamide
CID 137065770
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-3-carboxamide
CID 135941989
(3R)-3-N-methyl-3-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 136701479
(3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135722298
N-methyl-2-naphthalen-1-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135690319
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide
CID 135877067
(2S)-4-acetyl-N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9360601

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 135893656) is (2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1C[C@@H](C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)Oc2ccccc21.
What is the InChIKey of (2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is TTZHXUYFYAWDTL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13(26)25-11-18(29-17-10-6-5-9-16(17)25)21(28)24(2)12-19-22-15-8-4-3-7-14(15)20(27)23-19/h3-10,18H,11-12H2,1-2H3,(H,22,23,27)/t18-/m0/s1.
What are the key properties of (2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 135893656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).