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

C19H13F3N4O3 — CID 171496927

IUPACN-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
SMILESN#Cc1cc(F)c2c(c1)OC[C@@H]2NC(=O)CN1Cc2c(ccc(F)c2F)NC1=O
InChIInChI=1S/C19H13F3N4O3/c20-11-1-2-13-10(18(11)22)6-26(19(28)25-13)7-16(27)24-14-8-29-15-4-9(5-23)3-12(21)17(14)15/h1-4,14H,6-8H2,(H,24,27)(H,25,28)/t14-/m0/s1
InChIKeyKMEMVGKANGRPIC-AWEZNQCLSA-N
MW402.33 g/mol
LogP2.57
Rot. Bonds3

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

N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide (PubChem CID 171496927) has the molecular formula C19H13F3N4O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
PubChem CID171496927
Molecular FormulaC19H13F3N4O3
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC NameN-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
SMILESN#Cc1cc(F)c2c(c1)OC[C@@H]2NC(=O)CN1Cc2c(ccc(F)c2F)NC1=O
InChIInChI=1S/C19H13F3N4O3/c20-11-1-2-13-10(18(11)22)6-26(19(28)25-13)7-16(27)24-14-8-29-15-4-9(5-23)3-12(21)17(14)15/h1-4,14H,6-8H2,(H,24,27)(H,25,28)/t14-/m0/s1
InChIKeyKMEMVGKANGRPIC-AWEZNQCLSA-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 N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
The IUPAC name of N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide (CID 171496927) is N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide is N#Cc1cc(F)c2c(c1)OC[C@@H]2NC(=O)CN1Cc2c(ccc(F)c2F)NC1=O.
What is the InChIKey of N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
The InChIKey is KMEMVGKANGRPIC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H13F3N4O3/c20-11-1-2-13-10(18(11)22)6-26(19(28)25-13)7-16(27)24-14-8-29-15-4-9(5-23)3-12(21)17(14)15/h1-4,14H,6-8H2,(H,24,27)(H,25,28)/t14-/m0/s1.
What are the key properties of N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-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 N-[(3R)-6-cyano-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide is sourced from PubChem (CID 171496927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).