9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C19H21FN2 — CID 22720621

IUPAC9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCc1ccc(F)c(-c2ccc3c(c2)CC2CCNCCN32)c1
InChIInChI=1S/C19H21FN2/c1-13-2-4-18(20)17(10-13)14-3-5-19-15(11-14)12-16-6-7-21-8-9-22(16)19/h2-5,10-11,16,21H,6-9,12H2,1H3
InChIKeyLIWJFKBRMIDEGN-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.53
Rot. Bonds1

About 9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720621) has the molecular formula C19H21FN2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720621
Molecular FormulaC19H21FN2
Molecular Weight296.39 g/mol
Exact Mass296.17
IUPAC Name9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCc1ccc(F)c(-c2ccc3c(c2)CC2CCNCCN32)c1
InChIInChI=1S/C19H21FN2/c1-13-2-4-18(20)17(10-13)14-3-5-19-15(11-14)12-16-6-7-21-8-9-22(16)19/h2-5,10-11,16,21H,6-9,12H2,1H3
InChIKeyLIWJFKBRMIDEGN-UHFFFAOYSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole with MolForge

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Related Compounds

9-(5-fluoro-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720388
9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720480
9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720698
9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720830
9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720368
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-(2,3,4-trifluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720937
9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720607
8-(5-fluoro-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720499
9-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720424
8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 166935669

Frequently Asked Questions

What is the IUPAC name of 9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720621) is 9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is Cc1ccc(F)c(-c2ccc3c(c2)CC2CCNCCN32)c1.
What is the InChIKey of 9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is LIWJFKBRMIDEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2/c1-13-2-4-18(20)17(10-13)14-3-5-19-15(11-14)12-16-6-7-21-8-9-22(16)19/h2-5,10-11,16,21H,6-9,12H2,1H3.
What are the key properties of 9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
9-(2-fluoro-5-methylphenyl)-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 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).