8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid

C23H31NO9 — CID 18593591

IUPAC8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid
SMILESCCc1cc2c(C)cc(=O)oc2c(CN2CCCCCC2)c1O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H25NO3.C4H6O6/c1-3-14-11-15-13(2)10-17(21)23-19(15)16(18(14)22)12-20-8-6-4-5-7-9-20;5-1(3(7)8)2(6)4(9)10/h10-11,22H,3-9,12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyURIKLXKENFRXMX-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.62
Rot. Bonds6

About 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid

8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid (PubChem CID 18593591) has the molecular formula C23H31NO9 and a molecular weight of 465.50 g/mol. Its IUPAC name is 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid
PubChem CID18593591
Molecular FormulaC23H31NO9
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid
SMILESCCc1cc2c(C)cc(=O)oc2c(CN2CCCCCC2)c1O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H25NO3.C4H6O6/c1-3-14-11-15-13(2)10-17(21)23-19(15)16(18(14)22)12-20-8-6-4-5-7-9-20;5-1(3(7)8)2(6)4(9)10/h10-11,22H,3-9,12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyURIKLXKENFRXMX-UHFFFAOYSA-N
XLogP1.62
TPSA168.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
methyl 3-[7-hydroxy-4-methyl-8-[(3-methylpiperidin-1-yl)methyl]-2-oxochromen-6-yl]propanoate
CID 110275555
[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9317281
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294
8-amino-6-ethyl-7-hydroxy-4-methylchromen-2-one
CID 71342682
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5350076
2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
CID 138319844
6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 102598102
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
6-ethyl-7-hydroxy-4-methyl-8-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 9280566

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid?
The IUPAC name of 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid (CID 18593591) is 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid is CCc1cc2c(C)cc(=O)oc2c(CN2CCCCCC2)c1O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid?
The InChIKey is URIKLXKENFRXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3.C4H6O6/c1-3-14-11-15-13(2)10-17(21)23-19(15)16(18(14)22)12-20-8-6-4-5-7-9-20;5-1(3(7)8)2(6)4(9)10/h10-11,22H,3-9,12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid?
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid has a molecular weight of 465.50 g/mol, XLogP of 1.62, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-4-methylchromen-2-one;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 18593591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).