3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal

C22H25FN2O2 — CID 89062931

IUPAC3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal
SMILESCC(=O)N1CCCc2ccc(CNc3ccc(CCC=O)c(F)c3)c(C)c21
InChIInChI=1S/C22H25FN2O2/c1-15-19(8-7-18-5-3-11-25(16(2)27)22(15)18)14-24-20-10-9-17(6-4-12-26)21(23)13-20/h7-10,12-13,24H,3-6,11,14H2,1-2H3
InChIKeyJYCKFVAHHGNUAF-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.18
Rot. Bonds6

About 3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal

3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal (PubChem CID 89062931) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal.

Molecular Properties

Compound Name3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal
PubChem CID89062931
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal
SMILESCC(=O)N1CCCc2ccc(CNc3ccc(CCC=O)c(F)c3)c(C)c21
InChIInChI=1S/C22H25FN2O2/c1-15-19(8-7-18-5-3-11-25(16(2)27)22(15)18)14-24-20-10-9-17(6-4-12-26)21(23)13-20/h7-10,12-13,24H,3-6,11,14H2,1-2H3
InChIKeyJYCKFVAHHGNUAF-UHFFFAOYSA-N
XLogP4.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal with MolForge

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Related Compounds

2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 87935
Azetukalner
CID 24743936
4-(3-Fluoro-phenyl)-6,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 3149754
N-[2-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-phenylbutanamide
CID 4107211
4-(2-fluorophenyl)-1,3,4,6,7,8-hexahydro-2H-cyclopenta[g]quinolin-2-one
CID 3158403
8-Fluoro-6-oxo-5,6-dihydro-phenanthridine-3-carboxylic acid phenethyl-amide
CID 10155422
N-(5-Ethyl-6-oxo-5,6-dihydro-phenanthridin-9-yl)-2,2,2-trifluoro-acetamide
CID 10336953
2-methyl-N-{4-methyl-3-[1-(3-{[(2S)-2-phenylpropanoyl]-amino}propyl)-4-piperidinyl]phenyl}propanamide
CID 10456385
6-Fluoro-3-(3-methylamino-propyl)-1-p-tolyl-3,4-dihydro-1H-quinolin-2-one
CID 11702602
2-methyl-N-{4-methyl-3-[1-(3-{[(2R)-2-phenylpropanoyl]-amino}propyl)-4-piperidinyl]phenyl}propanamide
CID 16756184
(2S)-2-(4-fluorophenyl)-N-(3-{4-[5-(isobutyrylamino)-2-methylphenyl]-1-piperidinyl}propyl)propanamide
CID 16756185
(2R)-2-(4-fluorophenyl)-N-(3-{4-[5-(isobutyrylamino)-2-methylphenyl]-1-piperidinyl}propyl)propanamide
CID 16756186

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal?
The IUPAC name of 3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal (CID 89062931) is 3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal.
What is the SMILES notation for 3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal?
The canonical SMILES for 3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal is CC(=O)N1CCCc2ccc(CNc3ccc(CCC=O)c(F)c3)c(C)c21.
What is the InChIKey of 3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal?
The InChIKey is JYCKFVAHHGNUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-15-19(8-7-18-5-3-11-25(16(2)27)22(15)18)14-24-20-10-9-17(6-4-12-26)21(23)13-20/h7-10,12-13,24H,3-6,11,14H2,1-2H3.
What are the key properties of 3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal?
3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal has a molecular weight of 368.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-acetyl-8-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanal is sourced from PubChem (CID 89062931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).