7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde

C18H19NO4 — CID 88586886

IUPAC7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde
SMILESCOc1ccc2c(C=O)cc(=O)n(CC3OCCC4C[C@@H]43)c2c1
InChIInChI=1S/C18H19NO4/c1-22-13-2-3-14-12(10-20)7-18(21)19(16(14)8-13)9-17-15-6-11(15)4-5-23-17/h2-3,7-8,10-11,15,17H,4-6,9H2,1H3/t11?,15-,17?/m0/s1
InChIKeyAJKVJAGNYMQYMA-XNYLIXPXSA-N
MW313.35 g/mol
LogP2.25
Rot. Bonds4

About 7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde

7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde (PubChem CID 88586886) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde.

Molecular Properties

Compound Name7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde
PubChem CID88586886
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde
SMILESCOc1ccc2c(C=O)cc(=O)n(CC3OCCC4C[C@@H]43)c2c1
InChIInChI=1S/C18H19NO4/c1-22-13-2-3-14-12(10-20)7-18(21)19(16(14)8-13)9-17-15-6-11(15)4-5-23-17/h2-3,7-8,10-11,15,17H,4-6,9H2,1H3/t11?,15-,17?/m0/s1
InChIKeyAJKVJAGNYMQYMA-XNYLIXPXSA-N
XLogP2.25
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde?
The IUPAC name of 7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde (CID 88586886) is 7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde.
What is the SMILES notation for 7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde?
The canonical SMILES for 7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde is COc1ccc2c(C=O)cc(=O)n(CC3OCCC4C[C@@H]43)c2c1.
What is the InChIKey of 7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde?
The InChIKey is AJKVJAGNYMQYMA-XNYLIXPXSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-13-2-3-14-12(10-20)7-18(21)19(16(14)8-13)9-17-15-6-11(15)4-5-23-17/h2-3,7-8,10-11,15,17H,4-6,9H2,1H3/t11?,15-,17?/m0/s1.
What are the key properties of 7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde?
7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde has a molecular weight of 313.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[[(1S)-3-oxabicyclo[4.1.0]heptan-2-yl]methyl]-2-oxoquinoline-4-carbaldehyde is sourced from PubChem (CID 88586886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).