4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile

C17H16FN3 — CID 115311380

IUPAC4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCCNc3ccccc32)c1
InChIInChI=1S/C17H16FN3/c18-15-7-6-13(11-19)10-14(15)12-21-9-3-8-20-16-4-1-2-5-17(16)21/h1-2,4-7,10,20H,3,8-9,12H2
InChIKeyKJEBJPIDLCJTJR-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.52
Rot. Bonds2

About 4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile

4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile (PubChem CID 115311380) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile
PubChem CID115311380
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCCNc3ccccc32)c1
InChIInChI=1S/C17H16FN3/c18-15-7-6-13(11-19)10-14(15)12-21-9-3-8-20-16-4-1-2-5-17(16)21/h1-2,4-7,10,20H,3,8-9,12H2
InChIKeyKJEBJPIDLCJTJR-UHFFFAOYSA-N
XLogP3.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 115311322
5-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 114346603
5-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 102877852
5-[(4-chloro-3-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 107883138
5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile
CID 115311358
N-[1-[(5-cyano-2-fluorophenyl)methyl]-3,4-dihydro-2H-quinolin-5-yl]methanesulfonamide
CID 71939912
3-fluoro-4-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 28822230
4-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 79015275
5-[(4,6-dichloro-3-pyridinyl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 116519857
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
CID 102726395
4-[(2,5-dichlorophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 65317921

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile (CID 115311380) is 4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile is N#Cc1ccc(F)c(CN2CCCNc3ccccc32)c1.
What is the InChIKey of 4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile?
The InChIKey is KJEBJPIDLCJTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c18-15-7-6-13(11-19)10-14(15)12-21-9-3-8-20-16-4-1-2-5-17(16)21/h1-2,4-7,10,20H,3,8-9,12H2.
What are the key properties of 4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile?
4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile has a molecular weight of 281.33 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile is sourced from PubChem (CID 115311380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).