2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide

C25H21F3N6O2 — CID 163290995

IUPAC2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide
SMILESCNC(=O)C(F)(F)c1ccc(Nc2ncc3cc(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cc1
InChIInChI=1S/C25H21F3N6O2/c1-13-18(12-31-22-21(13)30-7-8-36-22)17-10-20-14(9-19(17)26)11-32-24(34-20)33-16-5-3-15(4-6-16)25(27,28)23(35)29-2/h3-6,9-12,30H,7-8H2,1-2H3,(H,29,35)(H,32,33,34)
InChIKeyBFZRSPMZCNKYJD-UHFFFAOYSA-N
MW494.48 g/mol
LogP4.53
Rot. Bonds5

About 2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide

2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide (PubChem CID 163290995) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide
PubChem CID163290995
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide
SMILESCNC(=O)C(F)(F)c1ccc(Nc2ncc3cc(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cc1
InChIInChI=1S/C25H21F3N6O2/c1-13-18(12-31-22-21(13)30-7-8-36-22)17-10-20-14(9-19(17)26)11-32-24(34-20)33-16-5-3-15(4-6-16)25(27,28)23(35)29-2/h3-6,9-12,30H,7-8H2,1-2H3,(H,29,35)(H,32,33,34)
InChIKeyBFZRSPMZCNKYJD-UHFFFAOYSA-N
XLogP4.53
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide?
The IUPAC name of 2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide (CID 163290995) is 2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide.
What is the SMILES notation for 2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide?
The canonical SMILES for 2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide is CNC(=O)C(F)(F)c1ccc(Nc2ncc3cc(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cc1.
What is the InChIKey of 2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide?
The InChIKey is BFZRSPMZCNKYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-13-18(12-31-22-21(13)30-7-8-36-22)17-10-20-14(9-19(17)26)11-32-24(34-20)33-16-5-3-15(4-6-16)25(27,28)23(35)29-2/h3-6,9-12,30H,7-8H2,1-2H3,(H,29,35)(H,32,33,34).
What are the key properties of 2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide?
2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide has a molecular weight of 494.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[4-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 163290995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).