1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea

C22H18N6O3 — CID 156827981

IUPAC1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCC(=O)N2Cc1cnccn1)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C22H18N6O3/c29-21-13-31-20-10-16(3-4-19(20)28(21)12-17-11-23-7-8-24-17)27-22(30)26-15-2-1-14-5-6-25-18(14)9-15/h1-11,25H,12-13H2,(H2,26,27,30)
InChIKeyQZGQXVOXRCVGCC-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.53
Rot. Bonds4

About 1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea

1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea (PubChem CID 156827981) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea.

Molecular Properties

Compound Name1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea
PubChem CID156827981
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCC(=O)N2Cc1cnccn1)Nc1ccc2cc[nH]c2c1
InChIInChI=1S/C22H18N6O3/c29-21-13-31-20-10-16(3-4-19(20)28(21)12-17-11-23-7-8-24-17)27-22(30)26-15-2-1-14-5-6-25-18(14)9-15/h1-11,25H,12-13H2,(H2,26,27,30)
InChIKeyQZGQXVOXRCVGCC-UHFFFAOYSA-N
XLogP3.53
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
CID 156871886
1-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
CID 156871901
[4-[(2-oxopyrido[3,4-b][1,4]oxazin-1-yl)methyl]imidazol-1-yl]thallium
CID 143417350
1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea
CID 170748157
4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701
1-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]-3-(1H-indol-6-yl)urea
CID 167463909
1-(4-ethyl-3-oxo-1,4-benzoxazin-7-yl)-3-[(1R)-1-(2-methylpyrazol-3-yl)propyl]urea
CID 126446008
1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea
CID 156827900
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
3-[[4-[2-(1H-imidazol-2-ylamino)ethyl]-3-oxo-1,4-benzoxazin-7-yl]amino]-3-pyridin-3-ylpropanoic acid
CID 10127084
4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423586

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea?
The IUPAC name of 1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea (CID 156827981) is 1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea.
What is the SMILES notation for 1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea?
The canonical SMILES for 1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea is O=C(Nc1ccc2c(c1)OCC(=O)N2Cc1cnccn1)Nc1ccc2cc[nH]c2c1.
What is the InChIKey of 1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea?
The InChIKey is QZGQXVOXRCVGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c29-21-13-31-20-10-16(3-4-19(20)28(21)12-17-11-23-7-8-24-17)27-22(30)26-15-2-1-14-5-6-25-18(14)9-15/h1-11,25H,12-13H2,(H2,26,27,30).
What are the key properties of 1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea?
1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea has a molecular weight of 414.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-6-yl)-3-[3-oxo-4-(pyrazin-2-ylmethyl)-1,4-benzoxazin-7-yl]urea is sourced from PubChem (CID 156827981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).