2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H38N8O2 — CID 163270538

About 2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270538) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270538
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: 2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CCC(N2CCOc4ccccc42)C3)CC1CC#N
• InChI: InChI=1S/C30H38N8O2/c1-4-28(39)38-14-13-35(18-22(38)11-12-31)29-24-10-9-21(37-15-16-40-27-8-6-5-7-26(27)37)17-25(24)32-30(33-29)36-19-23(20-36)34(2)3/h4-8,21-23H,1,9-11,13-20H2,2-3H3
• InChIKey: UMNAUIJVQLCQLZ-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 92.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270538) is 2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CCC(N2CCOc4ccccc42)C3)CC1CC#N.

What is the InChIKey of 2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is UMNAUIJVQLCQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-4-28(39)38-14-13-35(18-22(38)11-12-31)29-24-10-9-21(37-15-16-40-27-8-6-5-7-26(27)37)17-25(24)32-30(33-29)36-19-23(20-36)34(2)3/h4-8,21-23H,1,9-11,13-20H2,2-3H3.

What are the key properties of 2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 542.69 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).