9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C19H16ClF3N2 — CID 22720314

IUPAC9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)c1cc(Cl)ccc1-c1ccc2c(c1)cc1n2CCNCC1
InChIInChI=1S/C19H16ClF3N2/c20-14-2-3-16(17(11-14)19(21,22)23)12-1-4-18-13(9-12)10-15-5-6-24-7-8-25(15)18/h1-4,9-11,24H,5-8H2
InChIKeyXQOQEWCMQMNXCR-UHFFFAOYSA-N
MW364.80 g/mol
LogP5.13
Rot. Bonds1

About 9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720314) has the molecular formula C19H16ClF3N2 and a molecular weight of 364.80 g/mol. Its IUPAC name is 9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720314
Molecular FormulaC19H16ClF3N2
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Name9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)c1cc(Cl)ccc1-c1ccc2c(c1)cc1n2CCNCC1
InChIInChI=1S/C19H16ClF3N2/c20-14-2-3-16(17(11-14)19(21,22)23)12-1-4-18-13(9-12)10-15-5-6-24-7-8-25(15)18/h1-4,9-11,24H,5-8H2
InChIKeyXQOQEWCMQMNXCR-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 9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720314) is 9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is FC(F)(F)c1cc(Cl)ccc1-c1ccc2c(c1)cc1n2CCNCC1.
What is the InChIKey of 9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is XQOQEWCMQMNXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2/c20-14-2-3-16(17(11-14)19(21,22)23)12-1-4-18-13(9-12)10-15-5-6-24-7-8-25(15)18/h1-4,9-11,24H,5-8H2.
What are the key properties of 9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
9-[4-chloro-2-(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 9-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).