1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C35H35ClFN7O2 — CID 171582186

About 1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171582186) has the molecular formula C35H35ClFN7O2 and a molecular weight of 640.16 g/mol. Its IUPAC name is 1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171582186
• Molecular Formula: C35H35ClFN7O2
• Molecular Weight: 640.16 g/mol
• Exact Mass: 639.25
• IUPAC Name: 1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(N3CC(N(C)C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C35H35ClFN7O2/c1-21(37)34(45)44-14-13-42(18-23(44)17-38-2)33-31-29(39-35(40-33)43-19-24(20-43)41(3)4)16-27(26-11-7-15-46-32(26)31)25-10-5-8-22-9-6-12-28(36)30(22)25/h5-6,8-10,12,16,23-24H,1,7,11,13-15,17-20H2,3-4H3/t23-/m0/s1
• InChIKey: VAPVHSFGEDAQIH-QHCPKHFHSA-N
• XLogP: 5.60
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.16
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 171582186) is 1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(N3CC(N(C)C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)CCN1C(=O)C(=C)F.

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

The InChIKey is VAPVHSFGEDAQIH-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H35ClFN7O2/c1-21(37)34(45)44-14-13-42(18-23(44)17-38-2)33-31-29(39-35(40-33)43-19-24(20-43)41(3)4)16-27(26-11-7-15-46-32(26)31)25-10-5-8-22-9-6-12-28(36)30(22)25/h5-6,8-10,12,16,23-24H,1,7,11,13-15,17-20H2,3-4H3/t23-/m0/s1.

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

1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 640.16 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171582186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).