4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one

C23H19N3O4 — CID 118110353

IUPAC4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one
SMILESCn1cc(-c2ccc3c(c2O)N(Cc2ccccc2)C(=O)CO3)c2cc[nH]c2c1=O
InChIInChI=1S/C23H19N3O4/c1-25-12-17(15-9-10-24-20(15)23(25)29)16-7-8-18-21(22(16)28)26(19(27)13-30-18)11-14-5-3-2-4-6-14/h2-10,12,24,28H,11,13H2,1H3
InChIKeyCECGQCOJEYFVTG-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.16
Rot. Bonds3

About 4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one

4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one (PubChem CID 118110353) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one
PubChem CID118110353
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one
SMILESCn1cc(-c2ccc3c(c2O)N(Cc2ccccc2)C(=O)CO3)c2cc[nH]c2c1=O
InChIInChI=1S/C23H19N3O4/c1-25-12-17(15-9-10-24-20(15)23(25)29)16-7-8-18-21(22(16)28)26(19(27)13-30-18)11-14-5-3-2-4-6-14/h2-10,12,24,28H,11,13H2,1H3
InChIKeyCECGQCOJEYFVTG-UHFFFAOYSA-N
XLogP3.16
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-hydroxy-2-phenoxyphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;4-(3-methoxy-2-phenoxyphenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 164966773
4-[5-(2-hydroxyphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 155234596
4-[5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 71621707
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
4-(cyclobutylmethoxy)-1-methyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-3-(2-phenylethyl)benzimidazol-2-one
CID 118093860
4-(4-aminophenyl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121334596
N-methyl-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]propanamide
CID 171083432
N-[[5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-1,3-benzoxazol-2-yl]methyl]methanesulfonamide
CID 118093788
4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171083388
4-(2-ethyl-3-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl)-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 118472723
4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one
CID 95917189
1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(1H-indol-6-yl)urea
CID 156828159

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one (CID 118110353) is 4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one is Cn1cc(-c2ccc3c(c2O)N(Cc2ccccc2)C(=O)CO3)c2cc[nH]c2c1=O.
What is the InChIKey of 4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one?
The InChIKey is CECGQCOJEYFVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-25-12-17(15-9-10-24-20(15)23(25)29)16-7-8-18-21(22(16)28)26(19(27)13-30-18)11-14-5-3-2-4-6-14/h2-10,12,24,28H,11,13H2,1H3.
What are the key properties of 4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one?
4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one has a molecular weight of 401.42 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-hydroxy-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 118110353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).