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

C20H19F3N2O — CID 22720680

IUPAC9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O/c1-26-16-3-4-17(18(12-16)20(21,22)23)13-2-5-19-14(10-13)11-15-6-7-24-8-9-25(15)19/h2-5,10-12,24H,6-9H2,1H3
InChIKeyHKWABKXROQSWPQ-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.48
Rot. Bonds2

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

9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720680) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is 9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720680
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O/c1-26-16-3-4-17(18(12-16)20(21,22)23)13-2-5-19-14(10-13)11-15-6-7-24-8-9-25(15)19/h2-5,10-12,24H,6-9H2,1H3
InChIKeyHKWABKXROQSWPQ-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 9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720680) is 9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is COc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is HKWABKXROQSWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O/c1-26-16-3-4-17(18(12-16)20(21,22)23)13-2-5-19-14(10-13)11-15-6-7-24-8-9-25(15)19/h2-5,10-12,24H,6-9H2,1H3.
What are the key properties of 9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
9-[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 9-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).