7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C20H13ClF3N3O — CID 90036454

IUPAC7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C20H13ClF3N3O/c21-16-3-2-12(8-15(16)20(22,23)24)14-7-11(10-25)6-13-9-17-19(28)26-4-1-5-27(17)18(13)14/h2-3,6-9H,1,4-5H2,(H,26,28)
InChIKeyDPEBSEFDHRXGPE-UHFFFAOYSA-N
MW403.79 g/mol
LogP4.99
Rot. Bonds1

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

7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 90036454) has the molecular formula C20H13ClF3N3O and a molecular weight of 403.79 g/mol. Its IUPAC name is 7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID90036454
Molecular FormulaC20H13ClF3N3O
Molecular Weight403.79 g/mol
Exact Mass403.07
IUPAC Name7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C20H13ClF3N3O/c21-16-3-2-12(8-15(16)20(22,23)24)14-7-11(10-25)6-13-9-17-19(28)26-4-1-5-27(17)18(13)14/h2-3,6-9H,1,4-5H2,(H,26,28)
InChIKeyDPEBSEFDHRXGPE-UHFFFAOYSA-N
XLogP4.99
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 90036454) is 7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is N#Cc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)c2c(c1)cc1n2CCCNC1=O.
What is the InChIKey of 7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is DPEBSEFDHRXGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O/c21-16-3-2-12(8-15(16)20(22,23)24)14-7-11(10-25)6-13-9-17-19(28)26-4-1-5-27(17)18(13)14/h2-3,6-9H,1,4-5H2,(H,26,28).
What are the key properties of 7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 403.79 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 90036454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).