[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone

C21H21N3O3 — CID 99816977

About [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone

[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone (PubChem CID 99816977) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone
• PubChem CID: 99816977
• Molecular Formula: C21H21N3O3
• Molecular Weight: 363.42 g/mol
• Exact Mass: 363.16
• IUPAC Name: [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone
• SMILES: COc1ccc2c(c1)N(C(=O)c1cnn(-c3ccccc3C)c1)C[C@H](C)O2
• InChI: InChI=1S/C21H21N3O3/c1-14-6-4-5-7-18(14)24-13-16(11-22-24)21(25)23-12-15(2)27-20-9-8-17(26-3)10-19(20)23/h4-11,13,15H,12H2,1-3H3/t15-/m0/s1
• InChIKey: CTDGLDGOCOXWCQ-HNNXBMFYSA-N
• XLogP: 3.62
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.42
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone?

The IUPAC name of [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone (CID 99816977) is [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone.

What is the SMILES notation for [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone?

The canonical SMILES for [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone is COc1ccc2c(c1)N(C(=O)c1cnn(-c3ccccc3C)c1)C[C@H](C)O2.

What is the InChIKey of [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone?

The InChIKey is CTDGLDGOCOXWCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-6-4-5-7-18(14)24-13-16(11-22-24)21(25)23-12-15(2)27-20-9-8-17(26-3)10-19(20)23/h4-11,13,15H,12H2,1-3H3/t15-/m0/s1.

What are the key properties of [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone?

[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone has a molecular weight of 363.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 99816977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).