3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide

C24H24N4O5 — CID 3760489

About 3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide

3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide (PubChem CID 3760489) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide
• PubChem CID: 3760489
• Molecular Formula: C24H24N4O5
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.17
• IUPAC Name: 3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide
• SMILES: COc1ccccc1CC(=O)NC1CC2C(=O)Nc3ccc(C=CC(N)=O)cc3C(=O)N2C1
• InChI: InChI=1S/C24H24N4O5/c1-33-20-5-3-2-4-15(20)11-22(30)26-16-12-19-23(31)27-18-8-6-14(7-9-21(25)29)10-17(18)24(32)28(19)13-16/h2-10,16,19H,11-13H2,1H3,(H2,25,29)(H,26,30)(H,27,31)
• InChIKey: JFULATDADWGZHZ-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide?

The IUPAC name of 3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide (CID 3760489) is 3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide.

What is the SMILES notation for 3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide?

The canonical SMILES for 3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide is COc1ccccc1CC(=O)NC1CC2C(=O)Nc3ccc(C=CC(N)=O)cc3C(=O)N2C1.

What is the InChIKey of 3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide?

The InChIKey is JFULATDADWGZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-33-20-5-3-2-4-15(20)11-22(30)26-16-12-19-23(31)27-18-8-6-14(7-9-21(25)29)10-17(18)24(32)28(19)13-16/h2-10,16,19H,11-13H2,1H3,(H2,25,29)(H,26,30)(H,27,31).

What are the key properties of 3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide?

3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide has a molecular weight of 448.48 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide is sourced from PubChem (CID 3760489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).