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

C22H23F3N2O — CID 22720311

IUPAC9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCC(C)Oc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O/c1-14(2)28-18-4-5-19(20(13-18)22(23,24)25)15-3-6-21-16(11-15)12-17-7-8-26-9-10-27(17)21/h3-6,11-14,26H,7-10H2,1-2H3
InChIKeyLODJGNOXXRMDRC-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.26
Rot. Bonds3

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

9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720311) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720311
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCC(C)Oc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O/c1-14(2)28-18-4-5-19(20(13-18)22(23,24)25)15-3-6-21-16(11-15)12-17-7-8-26-9-10-27(17)21/h3-6,11-14,26H,7-10H2,1-2H3
InChIKeyLODJGNOXXRMDRC-UHFFFAOYSA-N
XLogP5.26
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720311) is 9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is CC(C)Oc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is LODJGNOXXRMDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-14(2)28-18-4-5-19(20(13-18)22(23,24)25)15-3-6-21-16(11-15)12-17-7-8-26-9-10-27(17)21/h3-6,11-14,26H,7-10H2,1-2H3.
What are the key properties of 9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 388.43 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).