7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C20H15ClFN3O — CID 90036404

IUPAC7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(Cl)cc4F)cc(C#N)cc13)CCCNC2=O
InChIInChI=1S/C20H15ClFN3O/c1-11-15-7-12(10-23)8-16(14-4-3-13(21)9-17(14)22)19(15)25-6-2-5-24-20(26)18(11)25/h3-4,7-9H,2,5-6H2,1H3,(H,24,26)
InChIKeyLAHYYYCXGWERMS-UHFFFAOYSA-N
MW367.81 g/mol
LogP4.41
Rot. Bonds1

About 7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 90036404) has the molecular formula C20H15ClFN3O and a molecular weight of 367.81 g/mol. Its IUPAC name is 7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID90036404
Molecular FormulaC20H15ClFN3O
Molecular Weight367.81 g/mol
Exact Mass367.09
IUPAC Name7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(Cl)cc4F)cc(C#N)cc13)CCCNC2=O
InChIInChI=1S/C20H15ClFN3O/c1-11-15-7-12(10-23)8-16(14-4-3-13(21)9-17(14)22)19(15)25-6-2-5-24-20(26)18(11)25/h3-4,7-9H,2,5-6H2,1H3,(H,24,26)
InChIKeyLAHYYYCXGWERMS-UHFFFAOYSA-N
XLogP4.41
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 90036404) is 7-(4-chloro-2-fluorophenyl)-11-methyl-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-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is Cc1c2n(c3c(-c4ccc(Cl)cc4F)cc(C#N)cc13)CCCNC2=O.
What is the InChIKey of 7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is LAHYYYCXGWERMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O/c1-11-15-7-12(10-23)8-16(14-4-3-13(21)9-17(14)22)19(15)25-6-2-5-24-20(26)18(11)25/h3-4,7-9H,2,5-6H2,1H3,(H,24,26).
What are the key properties of 7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 367.81 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-2-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 90036404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).