(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

C21H18FN3O4 — CID 99745107

About (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 99745107) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
• PubChem CID: 99745107
• Molecular Formula: C21H18FN3O4
• Molecular Weight: 395.39 g/mol
• Exact Mass: 395.13
• IUPAC Name: (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2cc3n(n2)C[C@H](c2ccc4c(c2)OCO4)OC3)ccc1F
• InChI: InChI=1S/C21H18FN3O4/c1-12-6-14(3-4-16(12)22)23-21(26)17-8-15-10-27-20(9-25(15)24-17)13-2-5-18-19(7-13)29-11-28-18/h2-8,20H,9-11H2,1H3,(H,23,26)/t20-/m1/s1
• InChIKey: HPOUXDFTMMVSED-HXUWFJFHSA-N
• XLogP: 3.58
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.39
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 99745107) is (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

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

The canonical SMILES for (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is Cc1cc(NC(=O)c2cc3n(n2)C[C@H](c2ccc4c(c2)OCO4)OC3)ccc1F.

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

The InChIKey is HPOUXDFTMMVSED-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-12-6-14(3-4-16(12)22)23-21(26)17-8-15-10-27-20(9-25(15)24-17)13-2-5-18-19(7-13)29-11-28-18/h2-8,20H,9-11H2,1H3,(H,23,26)/t20-/m1/s1.

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

(6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(1,3-benzodioxol-5-yl)-N-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 99745107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).