9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole

C12H15FN2 — CID 77401167

IUPAC9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole
SMILESFc1ccc2c(c1)C1CNCCCC1N2
InChIInChI=1S/C12H15FN2/c13-8-3-4-12-9(6-8)10-7-14-5-1-2-11(10)15-12/h3-4,6,10-11,14-15H,1-2,5,7H2
InChIKeyNCQDUMARVMPRPT-UHFFFAOYSA-N
MW206.26 g/mol
LogP2.09
Rot. Bonds

About 9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole

9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole (PubChem CID 77401167) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole.

Molecular Properties

Compound Name9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole
PubChem CID77401167
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole
SMILESFc1ccc2c(c1)C1CNCCCC1N2
InChIInChI=1S/C12H15FN2/c13-8-3-4-12-9(6-8)10-7-14-5-1-2-11(10)15-12/h3-4,6,10-11,14-15H,1-2,5,7H2
InChIKeyNCQDUMARVMPRPT-UHFFFAOYSA-N
XLogP2.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole?
The IUPAC name of 9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole (CID 77401167) is 9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole.
What is the SMILES notation for 9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole?
The canonical SMILES for 9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole is Fc1ccc2c(c1)C1CNCCCC1N2.
What is the InChIKey of 9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole?
The InChIKey is NCQDUMARVMPRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2/c13-8-3-4-12-9(6-8)10-7-14-5-1-2-11(10)15-12/h3-4,6,10-11,14-15H,1-2,5,7H2.
What are the key properties of 9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole?
9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole has a molecular weight of 206.26 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-1,2,3,4,5,5a,6,10b-octahydroazepino[4,3-b]indole is sourced from PubChem (CID 77401167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).