8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one

C23H16F3N5O2 — CID 139391964

IUPAC8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cncnc2C1=O
InChIInChI=1S/C23H16F3N5O2/c1-13-8-14(21-28-10-15-9-16(23(24,25)26)3-4-17(15)30-21)2-5-18(13)31-6-7-33-19-11-27-12-29-20(19)22(31)32/h2-5,8-12H,6-7H2,1H3
InChIKeySWRXAJXVBRGOGE-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.45
Rot. Bonds2

About 8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one

8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one (PubChem CID 139391964) has the molecular formula C23H16F3N5O2 and a molecular weight of 451.41 g/mol. Its IUPAC name is 8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one.

Molecular Properties

Compound Name8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one
PubChem CID139391964
Molecular FormulaC23H16F3N5O2
Molecular Weight451.41 g/mol
Exact Mass451.13
IUPAC Name8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cncnc2C1=O
InChIInChI=1S/C23H16F3N5O2/c1-13-8-14(21-28-10-15-9-16(23(24,25)26)3-4-17(15)30-21)2-5-18(13)31-6-7-33-19-11-27-12-29-20(19)22(31)32/h2-5,8-12H,6-7H2,1H3
InChIKeySWRXAJXVBRGOGE-UHFFFAOYSA-N
XLogP4.45
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one?
The IUPAC name of 8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one (CID 139391964) is 8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one.
What is the SMILES notation for 8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one?
The canonical SMILES for 8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N1CCOc2cncnc2C1=O.
What is the InChIKey of 8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one?
The InChIKey is SWRXAJXVBRGOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2/c1-13-8-14(21-28-10-15-9-16(23(24,25)26)3-4-17(15)30-21)2-5-18(13)31-6-7-33-19-11-27-12-29-20(19)22(31)32/h2-5,8-12H,6-7H2,1H3.
What are the key properties of 8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one?
8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one has a molecular weight of 451.41 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]-6,7-dihydropyrimido[4,5-f][1,4]oxazepin-9-one is sourced from PubChem (CID 139391964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).