3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile

C18H15FN2O — CID 157015896

IUPAC3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCc3ccccc3C2)c(F)c1
InChIInChI=1S/C18H15FN2O/c19-17-10-13(11-20)7-8-16(17)18(22)21-9-3-6-14-4-1-2-5-15(14)12-21/h1-2,4-5,7-8,10H,3,6,9,12H2
InChIKeyBUBMDGFDCAWVTJ-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.29
Rot. Bonds1

About 3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile

3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile (PubChem CID 157015896) has the molecular formula C18H15FN2O and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile
PubChem CID157015896
Molecular FormulaC18H15FN2O
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCc3ccccc3C2)c(F)c1
InChIInChI=1S/C18H15FN2O/c19-17-10-13(11-20)7-8-16(17)18(22)21-9-3-6-14-4-1-2-5-15(14)12-21/h1-2,4-5,7-8,10H,3,6,9,12H2
InChIKeyBUBMDGFDCAWVTJ-UHFFFAOYSA-N
XLogP3.29
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile (CID 157015896) is 3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCCc3ccccc3C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile?
The InChIKey is BUBMDGFDCAWVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O/c19-17-10-13(11-20)7-8-16(17)18(22)21-9-3-6-14-4-1-2-5-15(14)12-21/h1-2,4-5,7-8,10H,3,6,9,12H2.
What are the key properties of 3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile?
3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile has a molecular weight of 294.33 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzonitrile is sourced from PubChem (CID 157015896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).