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

C37H39ClFN7O3 — CID 174238067

About 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(methoxymethyl)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-(methoxymethyl)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 174238067) has the molecular formula C37H39ClFN7O3 and a molecular weight of 684.22 g/mol. Its IUPAC name is 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(methoxymethyl)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-(methoxymethyl)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: 174238067
• Molecular Formula: C37H39ClFN7O3
• Molecular Weight: 684.22 g/mol
• Exact Mass: 683.28
• IUPAC Name: 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(methoxymethyl)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(COC)(N(C)C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)CC1CC#N
• InChI: InChI=1S/C37H39ClFN7O3/c1-23(39)35(47)46-16-15-44(19-25(46)13-14-40)34-32-30(41-36(42-34)45-20-37(21-45,22-48-4)43(2)3)18-28(27-11-7-17-49-33(27)32)26-10-5-8-24-9-6-12-29(38)31(24)26/h5-6,8-10,12,18,25H,1,7,11,13,15-17,19-22H2,2-4H3
• InChIKey: GMBOPKGHVXOWNY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.22
LogP ≤ 5	5.61
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-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(methoxymethyl)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-(methoxymethyl)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 174238067) is 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)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(COC)(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-(methoxymethyl)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 GMBOPKGHVXOWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN7O3/c1-23(39)35(47)46-16-15-44(19-25(46)13-14-40)34-32-30(41-36(42-34)45-20-37(21-45,22-48-4)43(2)3)18-28(27-11-7-17-49-33(27)32)26-10-5-8-24-9-6-12-29(38)31(24)26/h5-6,8-10,12,18,25H,1,7,11,13,15-17,19-22H2,2-4H3.

What are the key properties of 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(methoxymethyl)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-(methoxymethyl)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 684.22 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)-3-(methoxymethyl)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 174238067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).