N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide

C22H24FN3O2 — CID 58707812

IUPACN-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cn1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2/c23-18-10-7-16(8-11-18)21(27)25-20-12-9-17(14-24-20)22(28)26-13-3-5-15-4-1-2-6-19(15)26/h7-12,14-15,19H,1-6,13H2,(H,24,25,27)/t15-,19+/m1/s1
InChIKeyRHBHUEBYSPDTKS-BEFAXECRSA-N
MW381.45 g/mol
LogP4.27
Rot. Bonds3

About N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide

N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide (PubChem CID 58707812) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide
PubChem CID58707812
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC NameN-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cn1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2/c23-18-10-7-16(8-11-18)21(27)25-20-12-9-17(14-24-20)22(28)26-13-3-5-15-4-1-2-6-19(15)26/h7-12,14-15,19H,1-6,13H2,(H,24,25,27)/t15-,19+/m1/s1
InChIKeyRHBHUEBYSPDTKS-BEFAXECRSA-N
XLogP4.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide with MolForge

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Related Compounds

(2-cyclopentylpyrrolidin-1-yl)-(6-fluoro-3-pyridinyl)methanone
CID 63978793
(2-cyclohexylpyrrolidin-1-yl)-(6-fluoro-3-pyridinyl)methanone
CID 63979551
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide
CID 58707588
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
N-[5-(cyclopentylamino)-2-pyridinyl]-4-fluorobenzamide
CID 113024447
N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
CID 142925292
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide
CID 58707971
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 58707786
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide
CID 58707958
[6-(cyclopropylamino)-3-pyridinyl]-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129427381
[6-(cyclopropylamino)-3-pyridinyl]-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129427380
(6-fluoro-3-pyridinyl)-(2-iodopiperidin-1-yl)methanone
CID 68880844

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide?
The IUPAC name of N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide (CID 58707812) is N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide?
The canonical SMILES for N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide is O=C(Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cn1)c1ccc(F)cc1.
What is the InChIKey of N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide?
The InChIKey is RHBHUEBYSPDTKS-BEFAXECRSA-N. The full InChI is InChI=1S/C22H24FN3O2/c23-18-10-7-16(8-11-18)21(27)25-20-12-9-17(14-24-20)22(28)26-13-3-5-15-4-1-2-6-19(15)26/h7-12,14-15,19H,1-6,13H2,(H,24,25,27)/t15-,19+/m1/s1.
What are the key properties of N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide?
N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide has a molecular weight of 381.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-pyridinyl]-4-fluorobenzamide is sourced from PubChem (CID 58707812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).