4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile

C22H22N4 — CID 46871364

IUPAC4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)nc2n3CCN(CC3CC3)CC2)cc1
InChIInChI=1S/C22H22N4/c23-14-16-3-5-18(6-4-16)19-7-8-21-20(13-19)24-22-9-10-25(11-12-26(21)22)15-17-1-2-17/h3-8,13,17H,1-2,9-12,15H2
InChIKeyPFLJWZULEKPPFT-UHFFFAOYSA-N
MW342.45 g/mol
LogP3.84
Rot. Bonds3

About 4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile

4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile (PubChem CID 46871364) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile
PubChem CID46871364
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)nc2n3CCN(CC3CC3)CC2)cc1
InChIInChI=1S/C22H22N4/c23-14-16-3-5-18(6-4-16)19-7-8-21-20(13-19)24-22-9-10-25(11-12-26(21)22)15-17-1-2-17/h3-8,13,17H,1-2,9-12,15H2
InChIKeyPFLJWZULEKPPFT-UHFFFAOYSA-N
XLogP3.84
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-tert-butyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)benzonitrile;4-(3-tert-butyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl)benzonitrile
CID 159173102
4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile
CID 158072555
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
4-[3-(1H-imidazol-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl]benzonitrile
CID 66680580
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile
CID 61445688
1-[4-[3-(1-methylpiperidin-4-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one
CID 58063987
4-[4-[(3aR,6aR)-5-(cyclopropylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]benzonitrile
CID 24743473
1-[4-[3-(1H-imidazol-5-ylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]phenyl]propan-2-one
CID 58063966
4-(12'-oxospiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-3'-yl)benzonitrile
CID 70644828
N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
CID 58064005
4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 67405088

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile?
The IUPAC name of 4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile (CID 46871364) is 4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile?
The canonical SMILES for 4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)nc2n3CCN(CC3CC3)CC2)cc1.
What is the InChIKey of 4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile?
The InChIKey is PFLJWZULEKPPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4/c23-14-16-3-5-18(6-4-16)19-7-8-21-20(13-19)24-22-9-10-25(11-12-26(21)22)15-17-1-2-17/h3-8,13,17H,1-2,9-12,15H2.
What are the key properties of 4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile?
4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile has a molecular weight of 342.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile is sourced from PubChem (CID 46871364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).