7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C19H21FN2 — CID 22720805

IUPAC7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFc1ccccc1Cc1cccc2c1N1CCNCCC1C2
InChIInChI=1S/C19H21FN2/c20-18-7-2-1-4-14(18)12-15-5-3-6-16-13-17-8-9-21-10-11-22(17)19(15)16/h1-7,17,21H,8-13H2
InChIKeyQPUIDKHSZOFSNW-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.14
Rot. Bonds2

About 7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720805) has the molecular formula C19H21FN2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720805
Molecular FormulaC19H21FN2
Molecular Weight296.39 g/mol
Exact Mass296.17
IUPAC Name7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFc1ccccc1Cc1cccc2c1N1CCNCCC1C2
InChIInChI=1S/C19H21FN2/c20-18-7-2-1-4-14(18)12-15-5-3-6-16-13-17-8-9-21-10-11-22(17)19(15)16/h1-7,17,21H,8-13H2
InChIKeyQPUIDKHSZOFSNW-UHFFFAOYSA-N
XLogP3.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720805) is 7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is Fc1ccccc1Cc1cccc2c1N1CCNCCC1C2.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is QPUIDKHSZOFSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2/c20-18-7-2-1-4-14(18)12-15-5-3-6-16-13-17-8-9-21-10-11-22(17)19(15)16/h1-7,17,21H,8-13H2.
What are the key properties of 7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 296.39 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).