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

C17H17FN2O2 — CID 57255777

IUPACN-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide
SMILESO=C(NCc1cccc(F)c1)C1C=NC2CCCC=C2C1=O
InChIInChI=1S/C17H17FN2O2/c18-12-5-3-4-11(8-12)9-20-17(22)14-10-19-15-7-2-1-6-13(15)16(14)21/h3-6,8,10,14-15H,1-2,7,9H2,(H,20,22)
InChIKeyFADVNRYPDAFCRD-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.19
Rot. Bonds3

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

N-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide (PubChem CID 57255777) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide
PubChem CID57255777
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC NameN-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide
SMILESO=C(NCc1cccc(F)c1)C1C=NC2CCCC=C2C1=O
InChIInChI=1S/C17H17FN2O2/c18-12-5-3-4-11(8-12)9-20-17(22)14-10-19-15-7-2-1-6-13(15)16(14)21/h3-6,8,10,14-15H,1-2,7,9H2,(H,20,22)
InChIKeyFADVNRYPDAFCRD-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-[(4-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide
CID 57158880
cis-(1S,3R)-3-[(3-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552932
N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide
CID 167751774
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]cyclobutanecarboxamide
CID 47067287
N-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 108898597
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
2-cycloheptylimino-N-[(3-fluorophenyl)methyl]-3-methyl-1,3-thiazolidine-4-carboxamide
CID 140532184
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
2-N,6-N-bis[(3-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 20929906
(3S)-1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94785162
N-[(3-fluorophenyl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907192

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide (CID 57255777) is N-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide is O=C(NCc1cccc(F)c1)C1C=NC2CCCC=C2C1=O.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide?
The InChIKey is FADVNRYPDAFCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c18-12-5-3-4-11(8-12)9-20-17(22)14-10-19-15-7-2-1-6-13(15)16(14)21/h3-6,8,10,14-15H,1-2,7,9H2,(H,20,22).
What are the key properties of N-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide?
N-[(3-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-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide is sourced from PubChem (CID 57255777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).