1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea

C19H22N4O3 — CID 126446112

IUPAC1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea
SMILESCCN1C(=O)COc2ccc(NC(=O)N[C@@H](C)c3ccc(C)nc3)cc21
InChIInChI=1S/C19H22N4O3/c1-4-23-16-9-15(7-8-17(16)26-11-18(23)24)22-19(25)21-13(3)14-6-5-12(2)20-10-14/h5-10,13H,4,11H2,1-3H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyHONRYRGSDQSQEX-ZDUSSCGKSA-N
MW354.41 g/mol
LogP3.02
Rot. Bonds4

About 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea

1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea (PubChem CID 126446112) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea
PubChem CID126446112
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea
SMILESCCN1C(=O)COc2ccc(NC(=O)N[C@@H](C)c3ccc(C)nc3)cc21
InChIInChI=1S/C19H22N4O3/c1-4-23-16-9-15(7-8-17(16)26-11-18(23)24)22-19(25)21-13(3)14-6-5-12(2)20-10-14/h5-10,13H,4,11H2,1-3H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyHONRYRGSDQSQEX-ZDUSSCGKSA-N
XLogP3.02
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea?
The IUPAC name of 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea (CID 126446112) is 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea.
What is the SMILES notation for 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea?
The canonical SMILES for 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea is CCN1C(=O)COc2ccc(NC(=O)N[C@@H](C)c3ccc(C)nc3)cc21.
What is the InChIKey of 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea?
The InChIKey is HONRYRGSDQSQEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-4-23-16-9-15(7-8-17(16)26-11-18(23)24)22-19(25)21-13(3)14-6-5-12(2)20-10-14/h5-10,13H,4,11H2,1-3H3,(H2,21,22,25)/t13-/m0/s1.
What are the key properties of 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea?
1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea has a molecular weight of 354.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-3-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]urea is sourced from PubChem (CID 126446112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).