9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C18H18ClFN2 — CID 22720468

IUPAC9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFc1cccc(Cl)c1-c1ccc2c(c1)CC1CCNCCN21
InChIInChI=1S/C18H18ClFN2/c19-15-2-1-3-16(20)18(15)12-4-5-17-13(10-12)11-14-6-7-21-8-9-22(14)17/h1-5,10,14,21H,6-9,11H2
InChIKeyJLSMTIACCWUEBB-UHFFFAOYSA-N
MW316.81 g/mol
LogP3.87
Rot. Bonds1

About 9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720468) has the molecular formula C18H18ClFN2 and a molecular weight of 316.81 g/mol. Its IUPAC name is 9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720468
Molecular FormulaC18H18ClFN2
Molecular Weight316.81 g/mol
Exact Mass316.11
IUPAC Name9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFc1cccc(Cl)c1-c1ccc2c(c1)CC1CCNCCN21
InChIInChI=1S/C18H18ClFN2/c19-15-2-1-3-16(20)18(15)12-4-5-17-13(10-12)11-14-6-7-21-8-9-22(14)17/h1-5,10,14,21H,6-9,11H2
InChIKeyJLSMTIACCWUEBB-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole with MolForge

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Related Compounds

8-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720565
9-(4-chloro-2,6-difluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720698
9-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720572
9-(4-chlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720368
9-(2-fluoro-5-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720621
9-(2,4,5-trimethylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720480
9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720830
9-(5-fluoro-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720388
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
7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720500
8-(2,3,4-trifluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720937

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720468) is 9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is Fc1cccc(Cl)c1-c1ccc2c(c1)CC1CCNCCN21.
What is the InChIKey of 9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is JLSMTIACCWUEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2/c19-15-2-1-3-16(20)18(15)12-4-5-17-13(10-12)11-14-6-7-21-8-9-22(14)17/h1-5,10,14,21H,6-9,11H2.
What are the key properties of 9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 316.81 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-6-fluorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).