N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C24H35FN4O2 — CID 66794476

IUPACN-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(CCCNC(=O)N1CCC2CCCCC2C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H35FN4O2/c25-21-8-3-4-9-22(21)27-14-16-28(17-15-27)23(30)10-5-12-26-24(31)29-13-11-19-6-1-2-7-20(19)18-29/h3-4,8-9,19-20H,1-2,5-7,10-18H2,(H,26,31)
InChIKeyMHPUOAXHRQLWPC-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.48
Rot. Bonds5

About N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 66794476) has the molecular formula C24H35FN4O2 and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID66794476
Molecular FormulaC24H35FN4O2
Molecular Weight430.57 g/mol
Exact Mass430.27
IUPAC NameN-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(CCCNC(=O)N1CCC2CCCCC2C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H35FN4O2/c25-21-8-3-4-9-22(21)27-14-16-28(17-15-27)23(30)10-5-12-26-24(31)29-13-11-19-6-1-2-7-20(19)18-29/h3-4,8-9,19-20H,1-2,5-7,10-18H2,(H,26,31)
InChIKeyMHPUOAXHRQLWPC-UHFFFAOYSA-N
XLogP3.48
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022378
3-(cycloheptylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029809
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
4-(2-fluorophenyl)-N-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propyl]piperazine-1-carboxamide
CID 126449328
4-(2-fluorophenyl)-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 27534631
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioate
CID 87153856
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 109012792
3-[3-(dimethylamino)propylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109017069
2-(cyclopropylmethylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826997
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 110195806
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione
CID 3982950

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 66794476) is N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is O=C(CCCNC(=O)N1CCC2CCCCC2C1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MHPUOAXHRQLWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O2/c25-21-8-3-4-9-22(21)27-14-16-28(17-15-27)23(30)10-5-12-26-24(31)29-13-11-19-6-1-2-7-20(19)18-29/h3-4,8-9,19-20H,1-2,5-7,10-18H2,(H,26,31).
What are the key properties of N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 66794476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).