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

C31H37FN8O2 — CID 163270631

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

2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270631) has the molecular formula C31H37FN8O2 and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270631
• Molecular Formula: C31H37FN8O2
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.30
• IUPAC Name: 2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-oxo-3,4-dihydroquinolin-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(N2C(=O)CCc4ccc(F)cc42)C3)CC1CC#N
• InChI: InChI=1S/C31H37FN8O2/c1-4-28(41)39-14-13-37(17-23(39)11-12-33)30-25-9-8-22(40-27-15-21(32)7-5-20(27)6-10-29(40)42)16-26(25)34-31(35-30)38-18-24(19-38)36(2)3/h4-5,7,15,22-24H,1,6,8-11,13-14,16-19H2,2-3H3
• InChIKey: PDDVZMRNRVRYSW-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 99.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270631) is 2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-oxo-3,4-dihydroquinolin-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(N2C(=O)CCc4ccc(F)cc42)C3)CC1CC#N.

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

The InChIKey is PDDVZMRNRVRYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O2/c1-4-28(41)39-14-13-37(17-23(39)11-12-33)30-25-9-8-22(40-27-15-21(32)7-5-20(27)6-10-29(40)42)16-26(25)34-31(35-30)38-18-24(19-38)36(2)3/h4-5,7,15,22-24H,1,6,8-11,13-14,16-19H2,2-3H3.

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

2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 572.69 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).