3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate

C24H22F3N7O — CID 162722118

IUPAC3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate
SMILESC=C(O/C(=N\C)c1ccc(Cn2cc(-c3ccc4nc(NCC)ncc4c3)nn2)cc1F)C(F)F
InChIInChI=1S/C24H22F3N7O/c1-4-29-24-30-11-17-10-16(6-8-20(17)31-24)21-13-34(33-32-21)12-15-5-7-18(19(25)9-15)23(28-3)35-14(2)22(26)27/h5-11,13,22H,2,4,12H2,1,3H3,(H,29,30,31)/b28-23-
InChIKeyKVMMAMISTYXACI-NFFVHWSESA-N
MW481.48 g/mol
LogP4.68
Rot. Bonds8

About 3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate

3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate (PubChem CID 162722118) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is 3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate.

Molecular Properties

Compound Name3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate
PubChem CID162722118
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate
SMILESC=C(O/C(=N\C)c1ccc(Cn2cc(-c3ccc4nc(NCC)ncc4c3)nn2)cc1F)C(F)F
InChIInChI=1S/C24H22F3N7O/c1-4-29-24-30-11-17-10-16(6-8-20(17)31-24)21-13-34(33-32-21)12-15-5-7-18(19(25)9-15)23(28-3)35-14(2)22(26)27/h5-11,13,22H,2,4,12H2,1,3H3,(H,29,30,31)/b28-23-
InChIKeyKVMMAMISTYXACI-NFFVHWSESA-N
XLogP4.68
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate?
The IUPAC name of 3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate (CID 162722118) is 3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate.
What is the SMILES notation for 3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate?
The canonical SMILES for 3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate is C=C(O/C(=N\C)c1ccc(Cn2cc(-c3ccc4nc(NCC)ncc4c3)nn2)cc1F)C(F)F.
What is the InChIKey of 3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate?
The InChIKey is KVMMAMISTYXACI-NFFVHWSESA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-4-29-24-30-11-17-10-16(6-8-20(17)31-24)21-13-34(33-32-21)12-15-5-7-18(19(25)9-15)23(28-3)35-14(2)22(26)27/h5-11,13,22H,2,4,12H2,1,3H3,(H,29,30,31)/b28-23-.
What are the key properties of 3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate?
3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate has a molecular weight of 481.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroprop-1-en-2-yl 4-[[4-[2-(ethylamino)quinazolin-6-yl]triazol-1-yl]methyl]-2-fluoro-N-methylbenzenecarboximidate is sourced from PubChem (CID 162722118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).