5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one

C20H19N3O3 — CID 58765411

IUPAC5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESCOc1ccccc1C1C2=C(CNC2=O)Nc2ccccc2N1C(C)=O
InChIInChI=1S/C20H19N3O3/c1-12(24)23-16-9-5-4-8-14(16)22-15-11-21-20(25)18(15)19(23)13-7-3-6-10-17(13)26-2/h3-10,19,22H,11H2,1-2H3,(H,21,25)
InChIKeyLYRWIWNHDWUGFA-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.60
Rot. Bonds2

About 5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one

5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 58765411) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

Compound Name5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
PubChem CID58765411
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one
SMILESCOc1ccccc1C1C2=C(CNC2=O)Nc2ccccc2N1C(C)=O
InChIInChI=1S/C20H19N3O3/c1-12(24)23-16-9-5-4-8-14(16)22-15-11-21-20(25)18(15)19(23)13-7-3-6-10-17(13)26-2/h3-10,19,22H,11H2,1-2H3,(H,21,25)
InChIKeyLYRWIWNHDWUGFA-UHFFFAOYSA-N
XLogP2.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one with MolForge

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Related Compounds

(6R)-5-acetyl-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1365545
5-acetyl-4-(2-methoxyphenyl)-2,4,5a,6,7,8,9a,10-octahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepine-3,9-dione
CID 58765395
(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009458
(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1008831
(6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 25420021
(6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 25420027
(6R,9R)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 98062856
(6R,9S)-9-(furan-2-yl)-6-(2-methoxyphenyl)-N-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 98062860
5-benzoyl-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2867693
(6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009417
(6R)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009414
(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 713119

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The IUPAC name of 5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 58765411) is 5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one.
What is the SMILES notation for 5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The canonical SMILES for 5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one is COc1ccccc1C1C2=C(CNC2=O)Nc2ccccc2N1C(C)=O.
What is the InChIKey of 5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
The InChIKey is LYRWIWNHDWUGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-12(24)23-16-9-5-4-8-14(16)22-15-11-21-20(25)18(15)19(23)13-7-3-6-10-17(13)26-2/h3-10,19,22H,11H2,1-2H3,(H,21,25).
What are the key properties of 5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one?
5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 349.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(2-methoxyphenyl)-1,2,4,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 58765411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).