2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile

C19H16FN3 — CID 22720391

IUPAC2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile
SMILESN#Cc1cc(-c2cccc3cc4n(c23)CCNCC4)ccc1F
InChIInChI=1S/C19H16FN3/c20-18-5-4-13(10-15(18)12-21)17-3-1-2-14-11-16-6-7-22-8-9-23(16)19(14)17/h1-5,10-11,22H,6-9H2
InChIKeyCBIFQFMDOJFRSW-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.46
Rot. Bonds1

About 2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile

2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile (PubChem CID 22720391) has the molecular formula C19H16FN3 and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile
PubChem CID22720391
Molecular FormulaC19H16FN3
Molecular Weight305.36 g/mol
Exact Mass305.13
IUPAC Name2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile
SMILESN#Cc1cc(-c2cccc3cc4n(c23)CCNCC4)ccc1F
InChIInChI=1S/C19H16FN3/c20-18-5-4-13(10-15(18)12-21)17-3-1-2-14-11-16-6-7-22-8-9-23(16)19(14)17/h1-5,10-11,22H,6-9H2
InChIKeyCBIFQFMDOJFRSW-UHFFFAOYSA-N
XLogP3.46
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile?
The IUPAC name of 2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile (CID 22720391) is 2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile is N#Cc1cc(-c2cccc3cc4n(c23)CCNCC4)ccc1F.
What is the InChIKey of 2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile?
The InChIKey is CBIFQFMDOJFRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3/c20-18-5-4-13(10-15(18)12-21)17-3-1-2-14-11-16-6-7-22-8-9-23(16)19(14)17/h1-5,10-11,22H,6-9H2.
What are the key properties of 2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile?
2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile has a molecular weight of 305.36 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile is sourced from PubChem (CID 22720391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).