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

C37H36ClFN8O2 — CID 171582273

IUPAC2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]-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(N3CC(CC#N)(N(C)C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C37H36ClFN8O2/c1-23(39)35(48)47-17-16-45(20-25(47)12-14-40)34-32-30(42-36(43-34)46-21-37(22-46,13-15-41)44(2)3)19-28(27-10-6-18-49-33(27)32)26-9-4-7-24-8-5-11-29(38)31(24)26/h4-5,7-9,11,19,25H,1,6,10,12-13,16-18,20-22H2,2-3H3/t25-/m0/s1
InChIKeyCQRDIEZOKBJADS-VWLOTQADSA-N
MW679.20 g/mol
LogP5.88
Rot. Bonds7

About 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]-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-[3-(cyanomethyl)-3-(dimethylamino)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 171582273) has the molecular formula C37H36ClFN8O2 and a molecular weight of 679.20 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(cyanomethyl)-3-(dimethylamino)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 Name2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582273
Molecular FormulaC37H36ClFN8O2
Molecular Weight679.20 g/mol
Exact Mass678.26
IUPAC Name2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]-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(N3CC(CC#N)(N(C)C)C3)nc3cc(-c4cccc5cccc(Cl)c45)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C37H36ClFN8O2/c1-23(39)35(48)47-17-16-45(20-25(47)12-14-40)34-32-30(42-36(43-34)46-21-37(22-46,13-15-41)44(2)3)19-28(27-10-6-18-49-33(27)32)26-9-4-7-24-8-5-11-29(38)31(24)26/h4-5,7-9,11,19,25H,1,6,10,12-13,16-18,20-22H2,2-3H3/t25-/m0/s1
InChIKeyCQRDIEZOKBJADS-VWLOTQADSA-N
XLogP5.88
TPSA112.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.20
LogP ≤ 55.88
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-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]-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-[3-(cyanomethyl)-3-(dimethylamino)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-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582273) is 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(cyanomethyl)-3-(dimethylamino)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-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(cyanomethyl)-3-(dimethylamino)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-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(cyanomethyl)-3-(dimethylamino)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(CC#N)(N(C)C)C3)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-[3-(cyanomethyl)-3-(dimethylamino)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 CQRDIEZOKBJADS-VWLOTQADSA-N. The full InChI is InChI=1S/C37H36ClFN8O2/c1-23(39)35(48)47-17-16-45(20-25(47)12-14-40)34-32-30(42-36(43-34)46-21-37(22-46,13-15-41)44(2)3)19-28(27-10-6-18-49-33(27)32)26-9-4-7-24-8-5-11-29(38)31(24)26/h4-5,7-9,11,19,25H,1,6,10,12-13,16-18,20-22H2,2-3H3/t25-/m0/s1.
What are the key properties of 2-[(2S)-4-[5-(8-chloronaphthalen-1-yl)-8-[3-(cyanomethyl)-3-(dimethylamino)azetidin-1-yl]-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-[3-(cyanomethyl)-3-(dimethylamino)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 679.20 g/mol, XLogP of 5.88, 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-[3-(cyanomethyl)-3-(dimethylamino)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 171582273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).