1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea

C25H22N4O4 — CID 156871886

IUPAC1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCC(=O)N2Cc1cccc(CO)c1)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C25H22N4O4/c30-14-17-3-1-2-16(10-17)13-29-22-7-6-20(12-23(22)33-15-24(29)31)28-25(32)27-19-5-4-18-8-9-26-21(18)11-19/h1-12,26,30H,13-15H2,(H2,27,28,32)
InChIKeyRUNAXFXKNROWDB-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.23
Rot. Bonds5

About 1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea

1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea (PubChem CID 156871886) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea.

Molecular Properties

Compound Name1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
PubChem CID156871886
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCC(=O)N2Cc1cccc(CO)c1)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C25H22N4O4/c30-14-17-3-1-2-16(10-17)13-29-22-7-6-20(12-23(22)33-15-24(29)31)28-25(32)27-19-5-4-18-8-9-26-21(18)11-19/h1-12,26,30H,13-15H2,(H2,27,28,32)
InChIKeyRUNAXFXKNROWDB-UHFFFAOYSA-N
XLogP4.23
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(1H-indol-6-yl)urea
CID 156828159
1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
CID 156871901
1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea
CID 156827981
1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea
CID 170748157
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea
CID 156827900
N-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)thiophene-2-carboxamide
CID 3231761
2-[4-benzyl-6-(1H-indol-6-ylcarbamoylamino)-3-oxo-1,4-benzothiazin-2-yl]acetamide
CID 156828098
1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea
CID 167463909
4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701
2-[4-[[7-[[2-(3-fluorophenyl)acetyl]amino]-3-oxo-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 156781373
N-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]sulfamoyl]phenyl]acetamide
CID 3231773

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea?
The IUPAC name of 1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea (CID 156871886) is 1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea.
What is the SMILES notation for 1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea?
The canonical SMILES for 1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea is O=C(Nc1ccc2c(c1)OCC(=O)N2Cc1cccc(CO)c1)Nc1ccc2cc[nH]c2c1.
What is the InChIKey of 1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea?
The InChIKey is RUNAXFXKNROWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c30-14-17-3-1-2-16(10-17)13-29-22-7-6-20(12-23(22)33-15-24(29)31)28-25(32)27-19-5-4-18-8-9-26-21(18)11-19/h1-12,26,30H,13-15H2,(H2,27,28,32).
What are the key properties of 1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea?
1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea has a molecular weight of 442.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea is sourced from PubChem (CID 156871886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).