1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone

C34H37N7O4 — CID 123993530

About 1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone

1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone (PubChem CID 123993530) has the molecular formula C34H37N7O4 and a molecular weight of 607.72 g/mol. Its IUPAC name is 1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone
• PubChem CID: 123993530
• Molecular Formula: C34H37N7O4
• Molecular Weight: 607.72 g/mol
• Exact Mass: 607.29
• IUPAC Name: 1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone
• SMILES: COCNC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3COc3cc(-c4cnc[nH]4)ccc3-2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C34H37N7O4/c1-43-19-38-32(21-8-11-44-12-9-21)34(42)40-10-2-3-29(40)33-36-17-27(39-33)22-5-7-28-24(13-22)14-30-25-6-4-23(26-16-35-18-37-26)15-31(25)45-20-41(28)30/h4-7,13-18,21,29,32,38H,2-3,8-12,19-20H2,1H3,(H,35,37)(H,36,39)
• InChIKey: BKIOUMXKELCMME-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 122.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.72
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone?

The IUPAC name of 1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone (CID 123993530) is 1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone.

What is the SMILES notation for 1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone?

The canonical SMILES for 1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone is COCNC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3COc3cc(-c4cnc[nH]4)ccc3-2)[nH]1)C1CCOCC1.

What is the InChIKey of 1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone?

The InChIKey is BKIOUMXKELCMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O4/c1-43-19-38-32(21-8-11-44-12-9-21)34(42)40-10-2-3-29(40)33-36-17-27(39-33)22-5-7-28-24(13-22)14-30-25-6-4-23(26-16-35-18-37-26)15-31(25)45-20-41(28)30/h4-7,13-18,21,29,32,38H,2-3,8-12,19-20H2,1H3,(H,35,37)(H,36,39).

What are the key properties of 1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone?

1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone has a molecular weight of 607.72 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[3-(1H-imidazol-5-yl)-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(methoxymethylamino)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 123993530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).