2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one

C26H22F3N3O3 — CID 118053273

IUPAC2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
SMILESNc1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(=O)n1C[C@H]1CC[C@@H](c2ccccc2)O1
InChIInChI=1S/C26H22F3N3O3/c27-26(28,29)35-19-9-6-16(7-10-19)18-8-12-21-22(14-18)31-25(30)32(24(21)33)15-20-11-13-23(34-20)17-4-2-1-3-5-17/h1-10,12,14,20,23H,11,13,15H2,(H2,30,31)/t20-,23+/m1/s1
InChIKeyRFGAOYPOSQGQHZ-OFNKIYASSA-N
MW481.47 g/mol
LogP5.46
Rot. Bonds5

About 2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one

2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one (PubChem CID 118053273) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
PubChem CID118053273
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
SMILESNc1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(=O)n1C[C@H]1CC[C@@H](c2ccccc2)O1
InChIInChI=1S/C26H22F3N3O3/c27-26(28,29)35-19-9-6-16(7-10-19)18-8-12-21-22(14-18)31-25(30)32(24(21)33)15-20-11-13-23(34-20)17-4-2-1-3-5-17/h1-10,12,14,20,23H,11,13,15H2,(H2,30,31)/t20-,23+/m1/s1
InChIKeyRFGAOYPOSQGQHZ-OFNKIYASSA-N
XLogP5.46
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The IUPAC name of 2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one (CID 118053273) is 2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one is Nc1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2c(=O)n1C[C@H]1CC[C@@H](c2ccccc2)O1.
What is the InChIKey of 2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
The InChIKey is RFGAOYPOSQGQHZ-OFNKIYASSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c27-26(28,29)35-19-9-6-16(7-10-19)18-8-12-21-22(14-18)31-25(30)32(24(21)33)15-20-11-13-23(34-20)17-4-2-1-3-5-17/h1-10,12,14,20,23H,11,13,15H2,(H2,30,31)/t20-,23+/m1/s1.
What are the key properties of 2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one?
2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one has a molecular weight of 481.47 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 118053273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).