6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H27FN6O2 — CID 162370436

IUPAC6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCC3NC(=O)C4C(F)CCCC4N3)CC2)nc1
InChIInChI=1S/C21H27FN6O2/c22-15-2-1-3-16-20(15)21(30)26-17(25-16)5-7-19(29)28-10-8-27(9-11-28)18-6-4-14(12-23)13-24-18/h4,6,13,15-17,20,25H,1-3,5,7-11H2,(H,26,30)
InChIKeyPYFHTUVSHYQCHO-UHFFFAOYSA-N
MW414.49 g/mol
LogP0.93
Rot. Bonds4

About 6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162370436) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162370436
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCC3NC(=O)C4C(F)CCCC4N3)CC2)nc1
InChIInChI=1S/C21H27FN6O2/c22-15-2-1-3-16-20(15)21(30)26-17(25-16)5-7-19(29)28-10-8-27(9-11-28)18-6-4-14(12-23)13-24-18/h4,6,13,15-17,20,25H,1-3,5,7-11H2,(H,26,30)
InChIKeyPYFHTUVSHYQCHO-UHFFFAOYSA-N
XLogP0.93
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788941
9-(6-Amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-4a,5,6,6a,7,8,9,10,10a,10b-decahydropyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 129012341
6-[4-[(5-oxo-2,3,4,4a,6,10b-hexahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168297855
4-fluoro-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 16278323
4-[2-Oxo-1-pyridin-3-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzonitrile
CID 76324755
N-{4-methyl-1-oxo-1-[4-(pyridin-2-yl)piperazin-1-yl]pentan-2-yl}cyclohexanecarboxamide
CID 9550400
N-adamantan-2-yl-2-[4-(3-cyano-pyridin-2-yl)-piperazin-1-yl]-acetamide
CID 10452320
6-((S)-3-Amino-4-oxo-4-piperidin-1-yl-butylamino)-nicotinonitrile
CID 11289193
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide
CID 11526993
N-[5-(3,5-difluorophenyl)-2-pyridinyl]-4-(3-methyl-2-oxo-1,3-diazinan-1-yl)cyclohexane-1-carboxamide
CID 46912327
N-[5-(3,5-difluorophenyl)-2-pyridinyl]-4-(2-oxo-1,3-diazinan-1-yl)cyclohexane-1-carboxamide
CID 46913512
N-[(6-fluoro-3-pyridinyl)methyl]-6-[4-(3-pyridin-4-yl-2-pyridinyl)piperazin-1-yl]hexanamide
CID 76280896

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 162370436) is 6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCC3NC(=O)C4C(F)CCCC4N3)CC2)nc1.
What is the InChIKey of 6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PYFHTUVSHYQCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2/c22-15-2-1-3-16-20(15)21(30)26-17(25-16)5-7-19(29)28-10-8-27(9-11-28)18-6-4-14(12-23)13-24-18/h4,6,13,15-17,20,25H,1-3,5,7-11H2,(H,26,30).
What are the key properties of 6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 414.49 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(5-fluoro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162370436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).