9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C20H19ClN2O2 — CID 73335108

IUPAC9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCOc1ccc(-c2cc(Cl)cc3c(C)c4n(c23)CCCNC4=O)cc1
InChIInChI=1S/C20H19ClN2O2/c1-12-16-10-14(21)11-17(13-4-6-15(25-2)7-5-13)19(16)23-9-3-8-22-20(24)18(12)23/h4-7,10-11H,3,8-9H2,1-2H3,(H,22,24)
InChIKeyJKFBZJUPHJGUBB-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.41
Rot. Bonds2

About 9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 73335108) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID73335108
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCOc1ccc(-c2cc(Cl)cc3c(C)c4n(c23)CCCNC4=O)cc1
InChIInChI=1S/C20H19ClN2O2/c1-12-16-10-14(21)11-17(13-4-6-15(25-2)7-5-13)19(16)23-9-3-8-22-20(24)18(12)23/h4-7,10-11H,3,8-9H2,1-2H3,(H,22,24)
InChIKeyJKFBZJUPHJGUBB-UHFFFAOYSA-N
XLogP4.41
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
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 9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 73335108) is 9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is COc1ccc(-c2cc(Cl)cc3c(C)c4n(c23)CCCNC4=O)cc1.
What is the InChIKey of 9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is JKFBZJUPHJGUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-12-16-10-14(21)11-17(13-4-6-15(25-2)7-5-13)19(16)23-9-3-8-22-20(24)18(12)23/h4-7,10-11H,3,8-9H2,1-2H3,(H,22,24).
What are the key properties of 9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 354.84 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 73335108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).