8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C22H20N2O3 — CID 90768707

About 8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 90768707) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 90768707
• Molecular Formula: C22H20N2O3
• Molecular Weight: 360.41 g/mol
• Exact Mass: 360.15
• IUPAC Name: 8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: C=CC(=C)COc1cc2c(cc1OC)C(=O)N1c3ccccc3CC1C=N2
• InChI: InChI=1S/C22H20N2O3/c1-4-14(2)13-27-21-11-18-17(10-20(21)26-3)22(25)24-16(12-23-18)9-15-7-5-6-8-19(15)24/h4-8,10-12,16H,1-2,9,13H2,3H3
• InChIKey: GRWGBWMCCZPOPL-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.41
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of 8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 90768707) is 8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for 8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for 8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is C=CC(=C)COc1cc2c(cc1OC)C(=O)N1c3ccccc3CC1C=N2.

What is the InChIKey of 8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is GRWGBWMCCZPOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-4-14(2)13-27-21-11-18-17(10-20(21)26-3)22(25)24-16(12-23-18)9-15-7-5-6-8-19(15)24/h4-8,10-12,16H,1-2,9,13H2,3H3.

What are the key properties of 8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 360.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 90768707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).