4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile

C21H23N3 — CID 70807590

IUPAC4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(C2CC=CC=C2C2CCCCc3cncn32)=CC1
InChIInChI=1S/C21H23N3/c22-13-16-9-11-17(12-10-16)19-6-2-3-7-20(19)21-8-4-1-5-18-14-23-15-24(18)21/h2-3,7,9,11-12,14-16,19,21H,1,4-6,8,10H2
InChIKeyUCDWXAFHMUGFAH-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.68
Rot. Bonds2

About 4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile

4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 70807590) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID70807590
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(C2CC=CC=C2C2CCCCc3cncn32)=CC1
InChIInChI=1S/C21H23N3/c22-13-16-9-11-17(12-10-16)19-6-2-3-7-20(19)21-8-4-1-5-18-14-23-15-24(18)21/h2-3,7,9,11-12,14-16,19,21H,1,4-6,8,10H2
InChIKeyUCDWXAFHMUGFAH-UHFFFAOYSA-N
XLogP4.68
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 70807590) is 4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC(C2CC=CC=C2C2CCCCc3cncn32)=CC1.
What is the InChIKey of 4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is UCDWXAFHMUGFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c22-13-16-9-11-17(12-10-16)19-6-2-3-7-20(19)21-8-4-1-5-18-14-23-15-24(18)21/h2-3,7,9,11-12,14-16,19,21H,1,4-6,8,10H2.
What are the key properties of 4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile?
4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 317.44 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 70807590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).