4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one

C24H17F3N4O2 — CID 139391923

IUPAC4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cccnc2C1=O
InChIInChI=1S/C24H17F3N4O2/c1-14-11-15(22-29-13-16-12-17(24(25,26)27)5-6-18(16)30-22)4-7-19(14)31-9-10-33-20-3-2-8-28-21(20)23(31)32/h2-8,11-13H,9-10H2,1H3
InChIKeyZZGOBKBPMXHJJB-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.06
Rot. Bonds2

About 4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one

4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one (PubChem CID 139391923) has the molecular formula C24H17F3N4O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
PubChem CID139391923
Molecular FormulaC24H17F3N4O2
Molecular Weight450.42 g/mol
Exact Mass450.13
IUPAC Name4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cccnc2C1=O
InChIInChI=1S/C24H17F3N4O2/c1-14-11-15(22-29-13-16-12-17(24(25,26)27)5-6-18(16)30-22)4-7-19(14)31-9-10-33-20-3-2-8-28-21(20)23(31)32/h2-8,11-13H,9-10H2,1H3
InChIKeyZZGOBKBPMXHJJB-UHFFFAOYSA-N
XLogP5.06
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
The IUPAC name of 4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one (CID 139391923) is 4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cccnc2C1=O.
What is the InChIKey of 4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
The InChIKey is ZZGOBKBPMXHJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O2/c1-14-11-15(22-29-13-16-12-17(24(25,26)27)5-6-18(16)30-22)4-7-19(14)31-9-10-33-20-3-2-8-28-21(20)23(31)32/h2-8,11-13H,9-10H2,1H3.
What are the key properties of 4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one has a molecular weight of 450.42 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 139391923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).