9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C16H19ClN2O — CID 86288433

IUPAC9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCC(C)Cc1cc(Cl)cc2cc3n(c12)CCCNC3=O
InChIInChI=1S/C16H19ClN2O/c1-10(2)6-11-7-13(17)8-12-9-14-16(20)18-4-3-5-19(14)15(11)12/h7-10H,3-6H2,1-2H3,(H,18,20)
InChIKeySPSBBOJJBSQXCQ-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.63
Rot. Bonds2

About 9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 86288433) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID86288433
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCC(C)Cc1cc(Cl)cc2cc3n(c12)CCCNC3=O
InChIInChI=1S/C16H19ClN2O/c1-10(2)6-11-7-13(17)8-12-9-14-16(20)18-4-3-5-19(14)15(11)12/h7-10H,3-6H2,1-2H3,(H,18,20)
InChIKeySPSBBOJJBSQXCQ-UHFFFAOYSA-N
XLogP3.63
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 86288433) is 9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is CC(C)Cc1cc(Cl)cc2cc3n(c12)CCCNC3=O.
What is the InChIKey of 9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is SPSBBOJJBSQXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-10(2)6-11-7-13(17)8-12-9-14-16(20)18-4-3-5-19(14)15(11)12/h7-10H,3-6H2,1-2H3,(H,18,20).
What are the key properties of 9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 290.79 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-methylpropyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 86288433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).