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

C19H21FN2 — CID 22720570

IUPAC7-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFc1ccc(Cc2cccc3c2N2CCNCCC2C3)cc1
InChIInChI=1S/C19H21FN2/c20-17-6-4-14(5-7-17)12-15-2-1-3-16-13-18-8-9-21-10-11-22(18)19(15)16/h1-7,18,21H,8-13H2
InChIKeyZVIYEUGUAGYESF-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.14
Rot. Bonds2

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

7-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720570) has the molecular formula C19H21FN2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720570
Molecular FormulaC19H21FN2
Molecular Weight296.39 g/mol
Exact Mass296.17
IUPAC Name7-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFc1ccc(Cc2cccc3c2N2CCNCCC2C3)cc1
InChIInChI=1S/C19H21FN2/c20-17-6-4-14(5-7-17)12-15-2-1-3-16-13-18-8-9-21-10-11-22(18)19(15)16/h1-7,18,21H,8-13H2
InChIKeyZVIYEUGUAGYESF-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

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

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Related Compounds

7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720805
9-benzyl-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720820
7-(2-methoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720236
7-[2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720609
7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720500
7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720632
8-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 106777742
9-(5-fluoro-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720388
7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720188
9-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720572
9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720468
8-(4-ethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720289

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720570) is 7-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is Fc1ccc(Cc2cccc3c2N2CCNCCC2C3)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is ZVIYEUGUAGYESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2/c20-17-6-4-14(5-7-17)12-15-2-1-3-16-13-18-8-9-21-10-11-22(18)19(15)16/h1-7,18,21H,8-13H2.
What are the key properties of 7-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
7-[(4-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-[(4-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).