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

C36H36ClFN6O4 — CID 171582190

IUPAC2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC3COCC3N(C)C)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C36H36ClFN6O4/c1-21(38)35(45)44-15-14-43(18-23(44)12-13-39)34-32-28(40-36(41-34)48-30-20-46-19-29(30)42(2)3)17-26(25-10-6-16-47-33(25)32)24-9-4-7-22-8-5-11-27(37)31(22)24/h4-5,7-9,11,17,23,29-30H,1,6,10,12,14-16,18-20H2,2-3H3/t23-,29?,30?/m0/s1
InChIKeyLZVCUFVISRAOAF-WCDLBDEMSA-N
MW671.17 g/mol
LogP5.55
Rot. Bonds7

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

2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582190) has the molecular formula C36H36ClFN6O4 and a molecular weight of 671.17 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582190
Molecular FormulaC36H36ClFN6O4
Molecular Weight671.17 g/mol
Exact Mass670.25
IUPAC Name2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC3COCC3N(C)C)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C36H36ClFN6O4/c1-21(38)35(45)44-15-14-43(18-23(44)12-13-39)34-32-28(40-36(41-34)48-30-20-46-19-29(30)42(2)3)17-26(25-10-6-16-47-33(25)32)24-9-4-7-22-8-5-11-27(37)31(22)24/h4-5,7-9,11,17,23,29-30H,1,6,10,12,14-16,18-20H2,2-3H3/t23-,29?,30?/m0/s1
InChIKeyLZVCUFVISRAOAF-WCDLBDEMSA-N
XLogP5.55
TPSA104.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.17
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-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-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582190) is 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-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-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-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-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-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(OC3COCC3N(C)C)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is LZVCUFVISRAOAF-WCDLBDEMSA-N. The full InChI is InChI=1S/C36H36ClFN6O4/c1-21(38)35(45)44-15-14-43(18-23(44)12-13-39)34-32-28(40-36(41-34)48-30-20-46-19-29(30)42(2)3)17-26(25-10-6-16-47-33(25)32)24-9-4-7-22-8-5-11-27(37)31(22)24/h4-5,7-9,11,17,23,29-30H,1,6,10,12,14-16,18-20H2,2-3H3/t23-,29?,30?/m0/s1.
What are the key properties of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-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 671.17 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[4-(dimethylamino)oxolan-3-yl]oxy-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 171582190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).