3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one

C18H21N3O2 — CID 164683042

IUPAC3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one
SMILESCNCCN1C(=O)c2ccccc2N(C)c2ccc(OC)cc21
InChIInChI=1S/C18H21N3O2/c1-19-10-11-21-17-12-13(23-3)8-9-16(17)20(2)15-7-5-4-6-14(15)18(21)22/h4-9,12,19H,10-11H2,1-3H3
InChIKeySKJCJJGYASWHEB-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.64
Rot. Bonds4

About 3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one

3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one (PubChem CID 164683042) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one
PubChem CID164683042
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one
SMILESCNCCN1C(=O)c2ccccc2N(C)c2ccc(OC)cc21
InChIInChI=1S/C18H21N3O2/c1-19-10-11-21-17-12-13(23-3)8-9-16(17)20(2)15-7-5-4-6-14(15)18(21)22/h4-9,12,19H,10-11H2,1-3H3
InChIKeySKJCJJGYASWHEB-UHFFFAOYSA-N
XLogP2.64
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethoxy-11-methylbenzo[b][1,4]benzodiazepin-6-one
CID 102364443
5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one
CID 164683052
2,3,11-trimethyl-5-[2-[(4-phenylphenyl)methylamino]ethyl]benzo[b][1,4]benzodiazepin-6-one
CID 164683048
2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride
CID 14404
5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydron;chloride
CID 74765296
5-ethyl-7-methoxy-1,3,3-trimethyl-1,5-benzodiazepine-2,4-dione
CID 68674859
1-(2,5-dimethoxyphenyl)indole-2,3-dione
CID 53359249
5-methoxy-1-(2-phenylethyl)indole-2,3-dione
CID 61355458
4-bromo-2-[2-(methylamino)ethyl]isoindole-1,3-dione
CID 117031725
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 19259064
1-(2-fluoroethyl)-6-methoxyindole-2,3-dione
CID 80695416
2-[2-(7-methoxy-4-oxo-2,3-dihydroquinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110635632

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one (CID 164683042) is 3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one is CNCCN1C(=O)c2ccccc2N(C)c2ccc(OC)cc21.
What is the InChIKey of 3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is SKJCJJGYASWHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-19-10-11-21-17-12-13(23-3)8-9-16(17)20(2)15-7-5-4-6-14(15)18(21)22/h4-9,12,19H,10-11H2,1-3H3.
What are the key properties of 3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one?
3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 311.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 164683042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).