2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C36H36ClF2N7O2 — CID 174237934

About 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 174237934) has the molecular formula C36H36ClF2N7O2 and a molecular weight of 672.18 g/mol. Its IUPAC name is 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 174237934
• Molecular Formula: C36H36ClF2N7O2
• Molecular Weight: 672.18 g/mol
• Exact Mass: 671.26
• IUPAC Name: 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(N3CC(CF)(N(C)C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)CC1CC#N
• InChI: InChI=1S/C36H36ClF2N7O2/c1-22(39)34(47)46-15-14-44(18-24(46)12-13-40)33-31-29(41-35(42-33)45-20-36(19-38,21-45)43(2)3)17-27(26-10-6-16-48-32(26)31)25-9-4-7-23-8-5-11-28(37)30(23)25/h4-5,7-9,11,17,24H,1,6,10,12,14-16,18-21H2,2-3H3
• InChIKey: FXBMWRVJJXHGNT-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.18
LogP ≤ 5	5.93
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-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 174237934) is 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(N3CC(CF)(N(C)C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)CC1CC#N.

What is the InChIKey of 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is FXBMWRVJJXHGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClF2N7O2/c1-22(39)34(47)46-15-14-44(18-24(46)12-13-40)33-31-29(41-35(42-33)45-20-36(19-38,21-45)43(2)3)17-27(26-10-6-16-48-32(26)31)25-9-4-7-23-8-5-11-28(37)30(23)25/h4-5,7-9,11,17,24H,1,6,10,12,14-16,18-21H2,2-3H3.

What are the key properties of 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 672.18 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(fluoromethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 174237934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).