3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one

C19H14N2O7 — CID 57388517

IUPAC3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one
SMILESCc1c(Nc2cc3ccc(O)c(O)c3[nH]c2=O)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C19H14N2O7/c1-7-9-3-5-12(23)16(25)17(9)28-19(27)13(7)20-10-6-8-2-4-11(22)15(24)14(8)21-18(10)26/h2-6,20,22-25H,1H3,(H,21,26)
InChIKeyYASJJXGQTSIASN-UHFFFAOYSA-N
MW382.33 g/mol
LogP2.51
Rot. Bonds2

About 3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one

3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one (PubChem CID 57388517) has the molecular formula C19H14N2O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is 3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one
PubChem CID57388517
Molecular FormulaC19H14N2O7
Molecular Weight382.33 g/mol
Exact Mass382.08
IUPAC Name3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one
SMILESCc1c(Nc2cc3ccc(O)c(O)c3[nH]c2=O)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C19H14N2O7/c1-7-9-3-5-12(23)16(25)17(9)28-19(27)13(7)20-10-6-8-2-4-11(22)15(24)14(8)21-18(10)26/h2-6,20,22-25H,1H3,(H,21,26)
InChIKeyYASJJXGQTSIASN-UHFFFAOYSA-N
XLogP2.51
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516
4,7,8-trihydroxy-3-methylchromen-2-one
CID 57357781
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 5498524
7-hydroxy-3,4,8-trimethyl-1H-quinolin-2-one
CID 14483606
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 6237344
N-(2-chloro-4-methylphenyl)-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6237267
3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
CID 5428528
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one
CID 6237038
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 6237197
7-hydroxy-3,8-dimethylchromen-2-one
CID 5483179
8-amino-7-hydroxy-3,4-dimethylchromen-2-one
CID 124706841
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 6222296

Frequently Asked Questions

What is the IUPAC name of 3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one?
The IUPAC name of 3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one (CID 57388517) is 3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one is Cc1c(Nc2cc3ccc(O)c(O)c3[nH]c2=O)c(=O)oc2c(O)c(O)ccc12.
What is the InChIKey of 3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one?
The InChIKey is YASJJXGQTSIASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O7/c1-7-9-3-5-12(23)16(25)17(9)28-19(27)13(7)20-10-6-8-2-4-11(22)15(24)14(8)21-18(10)26/h2-6,20,22-25H,1H3,(H,21,26).
What are the key properties of 3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one?
3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one has a molecular weight of 382.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)amino]-7,8-dihydroxy-1H-quinolin-2-one is sourced from PubChem (CID 57388517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).