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

C19H17F3N2 — CID 22720471

IUPAC8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)c1ccc(-c2ccc3cc4n(c3c2)CCNCC4)cc1
InChIInChI=1S/C19H17F3N2/c20-19(21,22)16-5-3-13(4-6-16)14-1-2-15-11-17-7-8-23-9-10-24(17)18(15)12-14/h1-6,11-12,23H,7-10H2
InChIKeyMJFCWYORYYEKKY-UHFFFAOYSA-N
MW330.35 g/mol
LogP4.47
Rot. Bonds1

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

8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720471) has the molecular formula C19H17F3N2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720471
Molecular FormulaC19H17F3N2
Molecular Weight330.35 g/mol
Exact Mass330.13
IUPAC Name8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)c1ccc(-c2ccc3cc4n(c3c2)CCNCC4)cc1
InChIInChI=1S/C19H17F3N2/c20-19(21,22)16-5-3-13(4-6-16)14-1-2-15-11-17-7-8-23-9-10-24(17)18(15)12-14/h1-6,11-12,23H,7-10H2
InChIKeyMJFCWYORYYEKKY-UHFFFAOYSA-N
XLogP4.47
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720471) is 8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is FC(F)(F)c1ccc(-c2ccc3cc4n(c3c2)CCNCC4)cc1.
What is the InChIKey of 8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is MJFCWYORYYEKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2/c20-19(21,22)16-5-3-13(4-6-16)14-1-2-15-11-17-7-8-23-9-10-24(17)18(15)12-14/h1-6,11-12,23H,7-10H2.
What are the key properties of 8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 330.35 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).