N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

C25H19F2N3O3 — CID 45215564

IUPACN-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCc1cc(-c2cc(F)cc3c2OC(CNC(=O)c2cnc4ccccn4c2=O)C3)ccc1F
InChIInChI=1S/C25H19F2N3O3/c1-14-8-15(5-6-21(14)27)19-11-17(26)9-16-10-18(33-23(16)19)12-29-24(31)20-13-28-22-4-2-3-7-30(22)25(20)32/h2-9,11,13,18H,10,12H2,1H3,(H,29,31)
InChIKeyQDEIRONHKUTZAW-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.68
Rot. Bonds4

About N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide

N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 45215564) has the molecular formula C25H19F2N3O3 and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID45215564
Molecular FormulaC25H19F2N3O3
Molecular Weight447.44 g/mol
Exact Mass447.14
IUPAC NameN-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
SMILESCc1cc(-c2cc(F)cc3c2OC(CNC(=O)c2cnc4ccccn4c2=O)C3)ccc1F
InChIInChI=1S/C25H19F2N3O3/c1-14-8-15(5-6-21(14)27)19-11-17(26)9-16-10-18(33-23(16)19)12-29-24(31)20-13-28-22-4-2-3-7-30(22)25(20)32/h2-9,11,13,18H,10,12H2,1H3,(H,29,31)
InChIKeyQDEIRONHKUTZAW-UHFFFAOYSA-N
XLogP3.68
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide (CID 45215564) is N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is Cc1cc(-c2cc(F)cc3c2OC(CNC(=O)c2cnc4ccccn4c2=O)C3)ccc1F.
What is the InChIKey of N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is QDEIRONHKUTZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O3/c1-14-8-15(5-6-21(14)27)19-11-17(26)9-16-10-18(33-23(16)19)12-29-24(31)20-13-28-22-4-2-3-7-30(22)25(20)32/h2-9,11,13,18H,10,12H2,1H3,(H,29,31).
What are the key properties of N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide?
N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 45215564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).