7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one

C30H24N2O5 — CID 68597759

IUPAC7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(C3(O)C(=O)N(C(c4ccccc4)c4ccccc4)c4ccccc43)c(O)cc21
InChIInChI=1S/C30H24N2O5/c1-31-24-17-25(33)22(16-26(24)37-18-27(31)34)30(36)21-14-8-9-15-23(21)32(29(30)35)28(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-17,28,33,36H,18H2,1H3
InChIKeyLLNSBLUXGJIUQR-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.12
Rot. Bonds4

About 7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one

7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one (PubChem CID 68597759) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is 7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
PubChem CID68597759
Molecular FormulaC30H24N2O5
Molecular Weight492.53 g/mol
Exact Mass492.17
IUPAC Name7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(C3(O)C(=O)N(C(c4ccccc4)c4ccccc4)c4ccccc43)c(O)cc21
InChIInChI=1S/C30H24N2O5/c1-31-24-17-25(33)22(16-26(24)37-18-27(31)34)30(36)21-14-8-9-15-23(21)32(29(30)35)28(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-17,28,33,36H,18H2,1H3
InChIKeyLLNSBLUXGJIUQR-UHFFFAOYSA-N
XLogP4.12
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-hydroxy-8-[1-hydroxy-4,4-dimethyl-6-[2-oxo-5-(trifluoromethyl)-3H-indol-1-yl]hexyl]-4H-1,4-benzoxazin-3-one
CID 59583373
1-(diphenylmethyl)-3-(4-fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 67357402
1-(diphenylmethyl)-3-(5-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 67357519
1-(diphenylmethyl)-4-fluoro-3-hydroxy-3-(7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydro-2H-indol-2-one
CID 67358415
3-(6-hydroxy-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1,3-dihydro-2H-indol-2-one trifluoroacetate
CID 68597479
[4-methyl-7-[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3H-indol-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl] 2,2,2-trifluoroacetate
CID 68597483
3-(4-Fluoro-2-hydroxy-5-methoxyphenyl)-3-hydroxy-1-[(2-phenylphenyl)methyl]indol-2-one
CID 141474139
(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23748659
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23777744
N-benzyl-2-[(2'S,3S,3'R,4'R)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23930553
N-benzyl-2-[(2'R,3R,3'S,4'S)-3'-(2-fluoropropan-2-yl)-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23930581
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-methoxy-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23956967

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one (CID 68597759) is 7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(C3(O)C(=O)N(C(c4ccccc4)c4ccccc4)c4ccccc43)c(O)cc21.
What is the InChIKey of 7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is LLNSBLUXGJIUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-31-24-17-25(33)22(16-26(24)37-18-27(31)34)30(36)21-14-8-9-15-23(21)32(29(30)35)28(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-17,28,33,36H,18H2,1H3.
What are the key properties of 7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one?
7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 492.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzhydryl-3-hydroxy-2-oxoindol-3-yl)-6-hydroxy-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 68597759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).