N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide

C21H22F2N4O2 — CID 46077885

IUPACN-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CC2)NC(=O)c2cc(F)c(F)cc2N3)c(C)c1
InChIInChI=1S/C21H22F2N4O2/c1-12-3-4-17(13(2)9-12)24-20(29)27-7-5-21(6-8-27)25-18-11-16(23)15(22)10-14(18)19(28)26-21/h3-4,9-11,25H,5-8H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyGUCNJNQMAOVYMY-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.76
Rot. Bonds1

About N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide

N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide (PubChem CID 46077885) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide
PubChem CID46077885
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC NameN-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CC2)NC(=O)c2cc(F)c(F)cc2N3)c(C)c1
InChIInChI=1S/C21H22F2N4O2/c1-12-3-4-17(13(2)9-12)24-20(29)27-7-5-21(6-8-27)25-18-11-16(23)15(22)10-14(18)19(28)26-21/h3-4,9-11,25H,5-8H2,1-2H3,(H,24,29)(H,26,28)
InChIKeyGUCNJNQMAOVYMY-UHFFFAOYSA-N
XLogP3.76
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide (CID 46077885) is N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide is Cc1ccc(NC(=O)N2CCC3(CC2)NC(=O)c2cc(F)c(F)cc2N3)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide?
The InChIKey is GUCNJNQMAOVYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-12-3-4-17(13(2)9-12)24-20(29)27-7-5-21(6-8-27)25-18-11-16(23)15(22)10-14(18)19(28)26-21/h3-4,9-11,25H,5-8H2,1-2H3,(H,24,29)(H,26,28).
What are the key properties of N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide?
N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 3.76, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-6,7-difluoro-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 46077885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).