(6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

C22H21N3O5 — CID 99745122

About (6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

(6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 99745122) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
• PubChem CID: 99745122
• Molecular Formula: C22H21N3O5
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.15
• IUPAC Name: (6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
• SMILES: COc1cccc(CNC(=O)c2cc3n(n2)C[C@@H](c2ccc4c(c2)OCO4)OC3)c1
• InChI: InChI=1S/C22H21N3O5/c1-27-17-4-2-3-14(7-17)10-23-22(26)18-9-16-12-28-21(11-25(16)24-18)15-5-6-19-20(8-15)30-13-29-19/h2-9,21H,10-13H2,1H3,(H,23,26)/t21-/m0/s1
• InChIKey: CQNPUMIOAPXNFI-NRFANRHFSA-N
• XLogP: 2.82
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?

The IUPAC name of (6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 99745122) is (6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

What is the SMILES notation for (6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?

The canonical SMILES for (6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is COc1cccc(CNC(=O)c2cc3n(n2)C[C@@H](c2ccc4c(c2)OCO4)OC3)c1.

What is the InChIKey of (6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?

The InChIKey is CQNPUMIOAPXNFI-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-27-17-4-2-3-14(7-17)10-23-22(26)18-9-16-12-28-21(11-25(16)24-18)15-5-6-19-20(8-15)30-13-29-19/h2-9,21H,10-13H2,1H3,(H,23,26)/t21-/m0/s1.

What are the key properties of (6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?

(6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 99745122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).