1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride

C22H27ClFNO — CID 134231651

IUPAC1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride
SMILESCl.Fc1ccc(OC2CCCN(CC3CCc4ccccc43)CC2)cc1
InChIInChI=1S/C22H26FNO.ClH/c23-19-9-11-21(12-10-19)25-20-5-3-14-24(15-13-20)16-18-8-7-17-4-1-2-6-22(17)18;/h1-2,4,6,9-12,18,20H,3,5,7-8,13-16H2;1H
InChIKeyDPCWPLHEDRHGBN-UHFFFAOYSA-N
MW375.92 g/mol
LogP5.21
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride

1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride (PubChem CID 134231651) has the molecular formula C22H27ClFNO and a molecular weight of 375.92 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride
PubChem CID134231651
Molecular FormulaC22H27ClFNO
Molecular Weight375.92 g/mol
Exact Mass375.18
IUPAC Name1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride
SMILESCl.Fc1ccc(OC2CCCN(CC3CCc4ccccc43)CC2)cc1
InChIInChI=1S/C22H26FNO.ClH/c23-19-9-11-21(12-10-19)25-20-5-3-14-24(15-13-20)16-18-8-7-17-4-1-2-6-22(17)18;/h1-2,4,6,9-12,18,20H,3,5,7-8,13-16H2;1H
InChIKeyDPCWPLHEDRHGBN-UHFFFAOYSA-N
XLogP5.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride (CID 134231651) is 1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride is Cl.Fc1ccc(OC2CCCN(CC3CCc4ccccc43)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride?
The InChIKey is DPCWPLHEDRHGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO.ClH/c23-19-9-11-21(12-10-19)25-20-5-3-14-24(15-13-20)16-18-8-7-17-4-1-2-6-22(17)18;/h1-2,4,6,9-12,18,20H,3,5,7-8,13-16H2;1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride?
1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-4-(4-fluorophenoxy)azepane;hydrochloride is sourced from PubChem (CID 134231651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).