N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide

C17H17FN2O2 — CID 57158880

IUPACN-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1C=NC2CCCC=C2C1=O
InChIInChI=1S/C17H17FN2O2/c18-12-7-5-11(6-8-12)9-20-17(22)14-10-19-15-4-2-1-3-13(15)16(14)21/h3,5-8,10,14-15H,1-2,4,9H2,(H,20,22)
InChIKeyWXNLDZGGADTPKP-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.19
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide

N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide (PubChem CID 57158880) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide
PubChem CID57158880
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC NameN-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1C=NC2CCCC=C2C1=O
InChIInChI=1S/C17H17FN2O2/c18-12-7-5-11(6-8-12)9-20-17(22)14-10-19-15-4-2-1-3-13(15)16(14)21/h3,5-8,10,14-15H,1-2,4,9H2,(H,20,22)
InChIKeyWXNLDZGGADTPKP-UHFFFAOYSA-N
XLogP2.19
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide
CID 57255777
N-[(4-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
CID 110196319
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6593035
N-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexane-1-carboxamide
CID 115151196
3-amino-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 55146737
N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 127263481
N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 11615609
ethane;(1R)-N-[[4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]cyclohex-2-ene-1-carboxamide
CID 156824726
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide (CID 57158880) is N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide is O=C(NCc1ccc(F)cc1)C1C=NC2CCCC=C2C1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide?
The InChIKey is WXNLDZGGADTPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c18-12-7-5-11(6-8-12)9-20-17(22)14-10-19-15-4-2-1-3-13(15)16(14)21/h3,5-8,10,14-15H,1-2,4,9H2,(H,20,22).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide?
N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide has a molecular weight of 300.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide is sourced from PubChem (CID 57158880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).