1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea

C20H22N4O3 — CID 78893392

IUPAC1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
SMILESO=C1COc2cc(NC(=O)NCC3CCN(c4ccccc4)C3)ccc2N1
InChIInChI=1S/C20H22N4O3/c25-19-13-27-18-10-15(6-7-17(18)23-19)22-20(26)21-11-14-8-9-24(12-14)16-4-2-1-3-5-16/h1-7,10,14H,8-9,11-13H2,(H,23,25)(H2,21,22,26)
InChIKeyOWSKIEZGQVHCQJ-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.67
Rot. Bonds4

About 1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea

1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea (PubChem CID 78893392) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
PubChem CID78893392
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
SMILESO=C1COc2cc(NC(=O)NCC3CCN(c4ccccc4)C3)ccc2N1
InChIInChI=1S/C20H22N4O3/c25-19-13-27-18-10-15(6-7-17(18)23-19)22-20(26)21-11-14-8-9-24(12-14)16-4-2-1-3-5-16/h1-7,10,14H,8-9,11-13H2,(H,23,25)(H2,21,22,26)
InChIKeyOWSKIEZGQVHCQJ-UHFFFAOYSA-N
XLogP2.67
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893386
1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 127264741
1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893078
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 126797189
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893272
1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94172004
trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 95391684
1-[1-(2-methylpropyl)piperidin-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893346
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95326935
1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893280
4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N,N-dimethylbenzamide
CID 126809247

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea (CID 78893392) is 1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea is O=C1COc2cc(NC(=O)NCC3CCN(c4ccccc4)C3)ccc2N1.
What is the InChIKey of 1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea?
The InChIKey is OWSKIEZGQVHCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-19-13-27-18-10-15(6-7-17(18)23-19)22-20(26)21-11-14-8-9-24(12-14)16-4-2-1-3-5-16/h1-7,10,14H,8-9,11-13H2,(H,23,25)(H2,21,22,26).
What are the key properties of 1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea?
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea has a molecular weight of 366.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 78893392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).