8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde

C19H16ClFN2O3 — CID 89189564

IUPAC8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde
SMILESNc1cc(Cc2cccc(Cl)c2F)cc2c(=O)c(C=O)cn(CCO)c12
InChIInChI=1S/C19H16ClFN2O3/c20-15-3-1-2-12(17(15)21)6-11-7-14-18(16(22)8-11)23(4-5-24)9-13(10-25)19(14)26/h1-3,7-10,24H,4-6,22H2
InChIKeyLCSOYSFUOZABFV-UHFFFAOYSA-N
MW374.80 g/mol
LogP2.77
Rot. Bonds5

About 8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde

8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde (PubChem CID 89189564) has the molecular formula C19H16ClFN2O3 and a molecular weight of 374.80 g/mol. Its IUPAC name is 8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde
PubChem CID89189564
Molecular FormulaC19H16ClFN2O3
Molecular Weight374.80 g/mol
Exact Mass374.08
IUPAC Name8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde
SMILESNc1cc(Cc2cccc(Cl)c2F)cc2c(=O)c(C=O)cn(CCO)c12
InChIInChI=1S/C19H16ClFN2O3/c20-15-3-1-2-12(17(15)21)6-11-7-14-18(16(22)8-11)23(4-5-24)9-13(10-25)19(14)26/h1-3,7-10,24H,4-6,22H2
InChIKeyLCSOYSFUOZABFV-UHFFFAOYSA-N
XLogP2.77
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde?
The IUPAC name of 8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde (CID 89189564) is 8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde.
What is the SMILES notation for 8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde?
The canonical SMILES for 8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde is Nc1cc(Cc2cccc(Cl)c2F)cc2c(=O)c(C=O)cn(CCO)c12.
What is the InChIKey of 8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde?
The InChIKey is LCSOYSFUOZABFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O3/c20-15-3-1-2-12(17(15)21)6-11-7-14-18(16(22)8-11)23(4-5-24)9-13(10-25)19(14)26/h1-3,7-10,24H,4-6,22H2.
What are the key properties of 8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde?
8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde has a molecular weight of 374.80 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carbaldehyde is sourced from PubChem (CID 89189564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).