2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide

C19H13F3N4O3 — CID 171497298

IUPAC2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide
SMILESN#Cc1c(F)ccc2c1CN(CC(=O)N[C@@H]1COc3cc(F)cc(F)c31)C(=O)N2
InChIInChI=1S/C19H13F3N4O3/c20-9-3-13(22)18-15(8-29-16(18)4-9)24-17(27)7-26-6-11-10(5-23)12(21)1-2-14(11)25-19(26)28/h1-4,15H,6-8H2,(H,24,27)(H,25,28)/t15-/m1/s1
InChIKeyCQTKBLCOBWAVJC-OAHLLOKOSA-N
MW402.33 g/mol
LogP2.57
Rot. Bonds3

About 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide

2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide (PubChem CID 171497298) has the molecular formula C19H13F3N4O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide.

Molecular Properties

Compound Name2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide
PubChem CID171497298
Molecular FormulaC19H13F3N4O3
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC Name2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide
SMILESN#Cc1c(F)ccc2c1CN(CC(=O)N[C@@H]1COc3cc(F)cc(F)c31)C(=O)N2
InChIInChI=1S/C19H13F3N4O3/c20-9-3-13(22)18-15(8-29-16(18)4-9)24-17(27)7-26-6-11-10(5-23)12(21)1-2-14(11)25-19(26)28/h1-4,15H,6-8H2,(H,24,27)(H,25,28)/t15-/m1/s1
InChIKeyCQTKBLCOBWAVJC-OAHLLOKOSA-N
XLogP2.57
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide?
The IUPAC name of 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide (CID 171497298) is 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide.
What is the SMILES notation for 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide?
The canonical SMILES for 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide is N#Cc1c(F)ccc2c1CN(CC(=O)N[C@@H]1COc3cc(F)cc(F)c31)C(=O)N2.
What is the InChIKey of 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide?
The InChIKey is CQTKBLCOBWAVJC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H13F3N4O3/c20-9-3-13(22)18-15(8-29-16(18)4-9)24-17(27)7-26-6-11-10(5-23)12(21)1-2-14(11)25-19(26)28/h1-4,15H,6-8H2,(H,24,27)(H,25,28)/t15-/m1/s1.
What are the key properties of 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide?
2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide has a molecular weight of 402.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(3S)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]acetamide is sourced from PubChem (CID 171497298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).