1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea

C16H15N3O3 — CID 41291616

IUPAC1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
SMILESC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2NC1=O
InChIInChI=1S/C16H15N3O3/c1-10-15(20)19-13-9-12(7-8-14(13)22-10)18-16(21)17-11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyLYINQNDEXUONJF-JTQLQIEISA-N
MW297.31 g/mol
LogP3.05
Rot. Bonds2

About 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea

1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea (PubChem CID 41291616) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
PubChem CID41291616
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
SMILESC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2NC1=O
InChIInChI=1S/C16H15N3O3/c1-10-15(20)19-13-9-12(7-8-14(13)22-10)18-16(21)17-11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyLYINQNDEXUONJF-JTQLQIEISA-N
XLogP3.05
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
1-cyclopropyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 45029596
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
2-hydroxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129767
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770558
1-cyclopentyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 110774624
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid
CID 60941117
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154
2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(2-phenylethyl)thiourea
CID 8563670

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea?
The IUPAC name of 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea (CID 41291616) is 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea.
What is the SMILES notation for 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea?
The canonical SMILES for 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea is C[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2NC1=O.
What is the InChIKey of 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea?
The InChIKey is LYINQNDEXUONJF-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15N3O3/c1-10-15(20)19-13-9-12(7-8-14(13)22-10)18-16(21)17-11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea?
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea has a molecular weight of 297.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea is sourced from PubChem (CID 41291616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).