1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea

C25H24N4O2 — CID 167463909

IUPAC1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea
SMILESO=C(NCc1ccc2c(c1)OCCN2Cc1ccccc1)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C25H24N4O2/c30-25(28-21-8-7-20-10-11-26-22(20)15-21)27-16-19-6-9-23-24(14-19)31-13-12-29(23)17-18-4-2-1-3-5-18/h1-11,14-15,26H,12-13,16-17H2,(H2,27,28,30)
InChIKeyVLBOMFDFVMITPC-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.89
Rot. Bonds5

About 1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea

1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea (PubChem CID 167463909) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea.

Molecular Properties

Compound Name1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea
PubChem CID167463909
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea
SMILESO=C(NCc1ccc2c(c1)OCCN2Cc1ccccc1)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C25H24N4O2/c30-25(28-21-8-7-20-10-11-26-22(20)15-21)27-16-19-6-9-23-24(14-19)31-13-12-29(23)17-18-4-2-1-3-5-18/h1-11,14-15,26H,12-13,16-17H2,(H2,27,28,30)
InChIKeyVLBOMFDFVMITPC-UHFFFAOYSA-N
XLogP4.89
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea with MolForge

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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-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
CID 59261279
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
CID 156871886
1-benzyl-N-(1H-indol-6-yl)indole-3-carboxamide
CID 39333465
1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
CID 123502294
1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 166231822
2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
4-benzyl-N-(1H-pyrrolo[2,3-b]pyridin-6-yl)-2,3-dihydro-1,4-benzoxazin-6-amine;formamide
CID 156828014
N-(1H-indol-6-ylsulfamoyl)-4-phenyl-2,3-dihydro-1,4-benzoxazin-7-amine
CID 156827961
N-benzyl-2-(1H-indol-6-yl)acetamide
CID 54366810
1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
CID 156871901

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea?
The IUPAC name of 1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea (CID 167463909) is 1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea.
What is the SMILES notation for 1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea?
The canonical SMILES for 1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea is O=C(NCc1ccc2c(c1)OCCN2Cc1ccccc1)Nc1ccc2cc[nH]c2c1.
What is the InChIKey of 1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea?
The InChIKey is VLBOMFDFVMITPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c30-25(28-21-8-7-20-10-11-26-22(20)15-21)27-16-19-6-9-23-24(14-19)31-13-12-29(23)17-18-4-2-1-3-5-18/h1-11,14-15,26H,12-13,16-17H2,(H2,27,28,30).
What are the key properties of 1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea?
1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea has a molecular weight of 412.49 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea is sourced from PubChem (CID 167463909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).