9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole

C18H16F2N2 — CID 71695114

IUPAC9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole
SMILESFc1ccc(-n2c3c(c4cc(F)ccc42)CNCCC3)cc1
InChIInChI=1S/C18H16F2N2/c19-12-3-6-14(7-4-12)22-17-2-1-9-21-11-16(17)15-10-13(20)5-8-18(15)22/h3-8,10,21H,1-2,9,11H2
InChIKeyGNPHEZLSAQEWJS-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.94
Rot. Bonds1

About 9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole

9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole (PubChem CID 71695114) has the molecular formula C18H16F2N2 and a molecular weight of 298.34 g/mol. Its IUPAC name is 9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole.

Molecular Properties

Compound Name9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole
PubChem CID71695114
Molecular FormulaC18H16F2N2
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole
SMILESFc1ccc(-n2c3c(c4cc(F)ccc42)CNCCC3)cc1
InChIInChI=1S/C18H16F2N2/c19-12-3-6-14(7-4-12)22-17-2-1-9-21-11-16(17)15-10-13(20)5-8-18(15)22/h3-8,10,21H,1-2,9,11H2
InChIKeyGNPHEZLSAQEWJS-UHFFFAOYSA-N
XLogP3.94
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole?
The IUPAC name of 9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole (CID 71695114) is 9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole.
What is the SMILES notation for 9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole?
The canonical SMILES for 9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole is Fc1ccc(-n2c3c(c4cc(F)ccc42)CNCCC3)cc1.
What is the InChIKey of 9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole?
The InChIKey is GNPHEZLSAQEWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2/c19-12-3-6-14(7-4-12)22-17-2-1-9-21-11-16(17)15-10-13(20)5-8-18(15)22/h3-8,10,21H,1-2,9,11H2.
What are the key properties of 9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole?
9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole has a molecular weight of 298.34 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-6-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indole is sourced from PubChem (CID 71695114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).