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

C20H19F3N2O — CID 22720738

IUPAC7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1ccc(-c2cccc3cc4n(c23)CCNCC4)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O/c1-26-15-5-6-16(18(12-15)20(21,22)23)17-4-2-3-13-11-14-7-8-24-9-10-25(14)19(13)17/h2-6,11-12,24H,7-10H2,1H3
InChIKeyZPSQISGHHZEANU-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.48
Rot. Bonds2

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

7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720738) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is 7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720738
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1ccc(-c2cccc3cc4n(c23)CCNCC4)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O/c1-26-15-5-6-16(18(12-15)20(21,22)23)17-4-2-3-13-11-14-7-8-24-9-10-25(14)19(13)17/h2-6,11-12,24H,7-10H2,1H3
InChIKeyZPSQISGHHZEANU-UHFFFAOYSA-N
XLogP4.48
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720738) is 7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is COc1ccc(-c2cccc3cc4n(c23)CCNCC4)c(C(F)(F)F)c1.
What is the InChIKey of 7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is ZPSQISGHHZEANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O/c1-26-15-5-6-16(18(12-15)20(21,22)23)17-4-2-3-13-11-14-7-8-24-9-10-25(14)19(13)17/h2-6,11-12,24H,7-10H2,1H3.
What are the key properties of 7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 360.38 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).