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

C19H16ClF3N2O — CID 22720845

IUPAC7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)Oc1ccc(-c2cccc3cc4n(c23)CCNCC4)c(Cl)c1
InChIInChI=1S/C19H16ClF3N2O/c20-17-11-14(26-19(21,22)23)4-5-15(17)16-3-1-2-12-10-13-6-7-24-8-9-25(13)18(12)16/h1-5,10-11,24H,6-9H2
InChIKeyLFEQFJWEYKSDDC-UHFFFAOYSA-N
MW380.80 g/mol
LogP5.01
Rot. Bonds2

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

7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720845) has the molecular formula C19H16ClF3N2O and a molecular weight of 380.80 g/mol. Its IUPAC name is 7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720845
Molecular FormulaC19H16ClF3N2O
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)Oc1ccc(-c2cccc3cc4n(c23)CCNCC4)c(Cl)c1
InChIInChI=1S/C19H16ClF3N2O/c20-17-11-14(26-19(21,22)23)4-5-15(17)16-3-1-2-12-10-13-6-7-24-8-9-25(13)18(12)16/h1-5,10-11,24H,6-9H2
InChIKeyLFEQFJWEYKSDDC-UHFFFAOYSA-N
XLogP5.01
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.80
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole with MolForge

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Related Compounds

7-[2-chloro-4-(difluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720695
7-[4-methoxy-2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720738
7-(2,6-dichloro-4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720865
7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720513
[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol
CID 22720564
7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720686
2-fluoro-5-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)benzonitrile
CID 22720391
9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720812
1-[3-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 121226455
1,2,3-trichloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]benzene
CID 134622938
3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidine
CID 139510289
2-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)aniline
CID 172676629

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720845) is 7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is FC(F)(F)Oc1ccc(-c2cccc3cc4n(c23)CCNCC4)c(Cl)c1.
What is the InChIKey of 7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is LFEQFJWEYKSDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O/c20-17-11-14(26-19(21,22)23)4-5-15(17)16-3-1-2-12-10-13-6-7-24-8-9-25(13)18(12)16/h1-5,10-11,24H,6-9H2.
What are the key properties of 7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 380.80 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).