4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile

C15H17F2N3 — CID 95622926

IUPAC4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCCN3CCC[C@@H]3C2)c(F)c1
InChIInChI=1S/C15H17F2N3/c16-13-7-11(9-18)8-14(17)15(13)20-6-2-5-19-4-1-3-12(19)10-20/h7-8,12H,1-6,10H2/t12-/m1/s1
InChIKeyXVJLTQRKSWNXAS-GFCCVEGCSA-N
MW277.32 g/mol
LogP2.51
Rot. Bonds1

About 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile

4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile (PubChem CID 95622926) has the molecular formula C15H17F2N3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile
PubChem CID95622926
Molecular FormulaC15H17F2N3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCCN3CCC[C@@H]3C2)c(F)c1
InChIInChI=1S/C15H17F2N3/c16-13-7-11(9-18)8-14(17)15(13)20-6-2-5-19-4-1-3-12(19)10-20/h7-8,12H,1-6,10H2/t12-/m1/s1
InChIKeyXVJLTQRKSWNXAS-GFCCVEGCSA-N
XLogP2.51
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile with MolForge

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Related Compounds

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1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
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4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline
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3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397699
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
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4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3,5-difluorobenzonitrile
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4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile
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3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 78988221
3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile
CID 104976145
3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 78998796
N-[[1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl]methyl]acetamide
CID 60609370

Frequently Asked Questions

What is the IUPAC name of 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile (CID 95622926) is 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(N2CCCN3CCC[C@@H]3C2)c(F)c1.
What is the InChIKey of 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile?
The InChIKey is XVJLTQRKSWNXAS-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17F2N3/c16-13-7-11(9-18)8-14(17)15(13)20-6-2-5-19-4-1-3-12(19)10-20/h7-8,12H,1-6,10H2/t12-/m1/s1.
What are the key properties of 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile?
4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile has a molecular weight of 277.32 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 95622926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).