7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C39H33F9N4O — CID 158362398

IUPAC7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)Oc1ccccc1-c1cccc2cc3n(c12)CCNCC3.FC(F)(F)c1cccc(C(F)(F)F)c1-c1cccc2cc3n(c12)CCNCC3
InChIInChI=1S/C20H16F6N2.C19H17F3N2O/c21-19(22,23)15-5-2-6-16(20(24,25)26)17(15)14-4-1-3-12-11-13-7-8-27-9-10-28(13)18(12)14;20-19(21,22)25-17-7-2-1-5-15(17)16-6-3-4-13-12-14-8-9-23-10-11-24(14)18(13)16/h1-6,11,27H,7-10H2;1-7,12,23H,8-11H2
InChIKeyGTPYYVLPTUCGAN-UHFFFAOYSA-N
MW744.70 g/mol
LogP9.84
Rot. Bonds3

About 7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 158362398) has the molecular formula C39H33F9N4O and a molecular weight of 744.70 g/mol. Its IUPAC name is 7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID158362398
Molecular FormulaC39H33F9N4O
Molecular Weight744.70 g/mol
Exact Mass744.25
IUPAC Name7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFC(F)(F)Oc1ccccc1-c1cccc2cc3n(c12)CCNCC3.FC(F)(F)c1cccc(C(F)(F)F)c1-c1cccc2cc3n(c12)CCNCC3
InChIInChI=1S/C20H16F6N2.C19H17F3N2O/c21-19(22,23)15-5-2-6-16(20(24,25)26)17(15)14-4-1-3-12-11-13-7-8-27-9-10-28(13)18(12)14;20-19(21,22)25-17-7-2-1-5-15(17)16-6-3-4-13-12-14-8-9-23-10-11-24(14)18(13)16/h1-6,11,27H,7-10H2;1-7,12,23H,8-11H2
InChIKeyGTPYYVLPTUCGAN-UHFFFAOYSA-N
XLogP9.84
TPSA43.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.70
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 158362398) is 7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is FC(F)(F)Oc1ccccc1-c1cccc2cc3n(c12)CCNCC3.FC(F)(F)c1cccc(C(F)(F)F)c1-c1cccc2cc3n(c12)CCNCC3.
What is the InChIKey of 7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is GTPYYVLPTUCGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2.C19H17F3N2O/c21-19(22,23)15-5-2-6-16(20(24,25)26)17(15)14-4-1-3-12-11-13-7-8-27-9-10-28(13)18(12)14;20-19(21,22)25-17-7-2-1-5-15(17)16-6-3-4-13-12-14-8-9-23-10-11-24(14)18(13)16/h1-6,11,27H,7-10H2;1-7,12,23H,8-11H2.
What are the key properties of 7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 744.70 g/mol, XLogP of 9.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,6-bis(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole;7-[2-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 158362398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).