8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C19H16ClF3N2 — CID 22720277

IUPAC8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)c1ccc(-c2ccc3cc4n(c3c2)CCNCC4)c(Cl)c1
InChIInChI=1S/C19H16ClF3N2/c20-17-11-14(19(21,22)23)3-4-16(17)12-1-2-13-9-15-5-6-24-7-8-25(15)18(13)10-12/h1-4,9-11,24H,5-8H2
InChIKeyXLPQTOCRPDZGBY-UHFFFAOYSA-N
MW364.80 g/mol
LogP5.13
Rot. Bonds1

About 8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720277) has the molecular formula C19H16ClF3N2 and a molecular weight of 364.80 g/mol. Its IUPAC name is 8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720277
Molecular FormulaC19H16ClF3N2
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Name8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)c1ccc(-c2ccc3cc4n(c3c2)CCNCC4)c(Cl)c1
InChIInChI=1S/C19H16ClF3N2/c20-17-11-14(19(21,22)23)3-4-16(17)12-1-2-13-9-15-5-6-24-7-8-25(15)18(13)10-12/h1-4,9-11,24H,5-8H2
InChIKeyXLPQTOCRPDZGBY-UHFFFAOYSA-N
XLogP5.13
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.80
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720277) is 8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is FC(F)(F)c1ccc(-c2ccc3cc4n(c3c2)CCNCC4)c(Cl)c1.
What is the InChIKey of 8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is XLPQTOCRPDZGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2/c20-17-11-14(19(21,22)23)3-4-16(17)12-1-2-13-9-15-5-6-24-7-8-25(15)18(13)10-12/h1-4,9-11,24H,5-8H2.
What are the key properties of 8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 364.80 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).