6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C32H28N8O6 — CID 58686232

About 6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686232) has the molecular formula C32H28N8O6 and a molecular weight of 620.63 g/mol. Its IUPAC name is 6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58686232
• Molecular Formula: C32H28N8O6
• Molecular Weight: 620.63 g/mol
• Exact Mass: 620.21
• IUPAC Name: 6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: C=C1N=C(c2ccc3c(c2)CC[C@@H]3NC(=O)c2cc(C(=O)NCc3ccc4c(c3)N(c3c(N)c(=O)c3=O)CCCO4)ncn2)NO1
• InChI: InChI=1S/C32H28N8O6/c1-16-37-30(39-46-16)19-4-6-20-18(12-19)5-7-21(20)38-32(44)23-13-22(35-15-36-23)31(43)34-14-17-3-8-25-24(11-17)40(9-2-10-45-25)27-26(33)28(41)29(27)42/h3-4,6,8,11-13,15,21H,1-2,5,7,9-10,14,33H2,(H,34,43)(H,37,39)(H,38,44)/t21-/m0/s1
• InChIKey: FLZOBQYRGIYMQU-NRFANRHFSA-N
• XLogP: 1.68
• TPSA: 190.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 58686232) is 6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is C=C1N=C(c2ccc3c(c2)CC[C@@H]3NC(=O)c2cc(C(=O)NCc3ccc4c(c3)N(c3c(N)c(=O)c3=O)CCCO4)ncn2)NO1.

What is the InChIKey of 6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The InChIKey is FLZOBQYRGIYMQU-NRFANRHFSA-N. The full InChI is InChI=1S/C32H28N8O6/c1-16-37-30(39-46-16)19-4-6-20-18(12-19)5-7-21(20)38-32(44)23-13-22(35-15-36-23)31(43)34-14-17-3-8-25-24(11-17)40(9-2-10-45-25)27-26(33)28(41)29(27)42/h3-4,6,8,11-13,15,21H,1-2,5,7,9-10,14,33H2,(H,34,43)(H,37,39)(H,38,44)/t21-/m0/s1.

What are the key properties of 6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 620.63 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[5-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methyl]-4-N-[(1S)-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).