[4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C21H25N5O8S — CID 122615989

About [4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122615989) has the molecular formula C21H25N5O8S and a molecular weight of 507.53 g/mol. Its IUPAC name is [4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 122615989
• Molecular Formula: C21H25N5O8S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.14
• IUPAC Name: [4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: COc1nn2c(c1S(=O)(=O)N1CC(CNC(=O)C3COC3)Oc3ccc(NC(=O)O)cc31)CCC2
• InChI: InChI=1S/C21H25N5O8S/c1-32-20-18(15-3-2-6-25(15)24-20)35(30,31)26-9-14(8-22-19(27)12-10-33-11-12)34-17-5-4-13(7-16(17)26)23-21(28)29/h4-5,7,12,14,23H,2-3,6,8-11H2,1H3,(H,22,27)(H,28,29)
• InChIKey: JIVKAXFTELRXJX-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 161.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122615989) is [4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is COc1nn2c(c1S(=O)(=O)N1CC(CNC(=O)C3COC3)Oc3ccc(NC(=O)O)cc31)CCC2.

What is the InChIKey of [4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is JIVKAXFTELRXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O8S/c1-32-20-18(15-3-2-6-25(15)24-20)35(30,31)26-9-14(8-22-19(27)12-10-33-11-12)34-17-5-4-13(7-16(17)26)23-21(28)29/h4-5,7,12,14,23H,2-3,6,8-11H2,1H3,(H,22,27)(H,28,29).

What are the key properties of [4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 507.53 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122615989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).