1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile

C21H20N2O3 — CID 124615412

About 1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile

1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 124615412) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 124615412
• Molecular Formula: C21H20N2O3
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15
• IUPAC Name: 1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile
• SMILES: COc1ccc2c(c1)N(C(=O)c1ccc(C3(C#N)CC3)cc1)C[C@H](C)O2
• InChI: InChI=1S/C21H20N2O3/c1-14-12-23(18-11-17(25-2)7-8-19(18)26-14)20(24)15-3-5-16(6-4-15)21(13-22)9-10-21/h3-8,11,14H,9-10,12H2,1-2H3/t14-/m0/s1
• InChIKey: QFTIDLLONXFGKS-AWEZNQCLSA-N
• XLogP: 3.68
• TPSA: 62.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.40
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile (CID 124615412) is 1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile is COc1ccc2c(c1)N(C(=O)c1ccc(C3(C#N)CC3)cc1)C[C@H](C)O2.

What is the InChIKey of 1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is QFTIDLLONXFGKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-12-23(18-11-17(25-2)7-8-19(18)26-14)20(24)15-3-5-16(6-4-15)21(13-22)9-10-21/h3-8,11,14H,9-10,12H2,1-2H3/t14-/m0/s1.

What are the key properties of 1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile?

1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 348.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 124615412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).