1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea

C18H23N5O3 — CID 126446008

IUPAC1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea
SMILESCC[C@@H](NC(=O)Nc1ccc2c(c1)OCC(=O)N2CC)c1ccnn1C
InChIInChI=1S/C18H23N5O3/c1-4-13(14-8-9-19-22(14)3)21-18(25)20-12-6-7-15-16(10-12)26-11-17(24)23(15)5-2/h6-10,13H,4-5,11H2,1-3H3,(H2,20,21,25)/t13-/m1/s1
InChIKeyFKMGCYUEMVJCGU-CYBMUJFWSA-N
MW357.41 g/mol
LogP2.44
Rot. Bonds5

About 1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea

1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea (PubChem CID 126446008) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea
PubChem CID126446008
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea
SMILESCC[C@@H](NC(=O)Nc1ccc2c(c1)OCC(=O)N2CC)c1ccnn1C
InChIInChI=1S/C18H23N5O3/c1-4-13(14-8-9-19-22(14)3)21-18(25)20-12-6-7-15-16(10-12)26-11-17(24)23(15)5-2/h6-10,13H,4-5,11H2,1-3H3,(H2,20,21,25)/t13-/m1/s1
InChIKeyFKMGCYUEMVJCGU-CYBMUJFWSA-N
XLogP2.44
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea with MolForge

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea
CID 124845668
1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea
CID 125165681
1-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 97454459
4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194559
1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97455447
N-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carboxamide
CID 170513092
4-[[4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194583
1-(3,4-dichlorophenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377307
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-3-carboxamide
CID 35673207
1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-pyridin-2-ylpropyl)urea
CID 118782796
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377382
4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194579

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea?
The IUPAC name of 1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea (CID 126446008) is 1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea.
What is the SMILES notation for 1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea?
The canonical SMILES for 1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea is CC[C@@H](NC(=O)Nc1ccc2c(c1)OCC(=O)N2CC)c1ccnn1C.
What is the InChIKey of 1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea?
The InChIKey is FKMGCYUEMVJCGU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-4-13(14-8-9-19-22(14)3)21-18(25)20-12-6-7-15-16(10-12)26-11-17(24)23(15)5-2/h6-10,13H,4-5,11H2,1-3H3,(H2,20,21,25)/t13-/m1/s1.
What are the key properties of 1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea?
1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea has a molecular weight of 357.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea is sourced from PubChem (CID 126446008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).