7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one

C16H18F3N3O3 — CID 167259600

IUPAC7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(C)[nH]c(=O)c2cc1O[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H18F3N3O3/c1-9-20-12-6-13(24-2)14(5-11(12)15(23)21-9)25-10-3-4-22(7-10)8-16(17,18)19/h5-6,10H,3-4,7-8H2,1-2H3,(H,20,21,23)/t10-/m0/s1
InChIKeyGDHXNZSLJQKYCR-JTQLQIEISA-N
MW357.33 g/mol
LogP2.26
Rot. Bonds4

About 7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one

7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one (PubChem CID 167259600) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one
PubChem CID167259600
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(C)[nH]c(=O)c2cc1O[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H18F3N3O3/c1-9-20-12-6-13(24-2)14(5-11(12)15(23)21-9)25-10-3-4-22(7-10)8-16(17,18)19/h5-6,10H,3-4,7-8H2,1-2H3,(H,20,21,23)/t10-/m0/s1
InChIKeyGDHXNZSLJQKYCR-JTQLQIEISA-N
XLogP2.26
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one?
The IUPAC name of 7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one (CID 167259600) is 7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one.
What is the SMILES notation for 7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one?
The canonical SMILES for 7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one is COc1cc2nc(C)[nH]c(=O)c2cc1O[C@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of 7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one?
The InChIKey is GDHXNZSLJQKYCR-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-9-20-12-6-13(24-2)14(5-11(12)15(23)21-9)25-10-3-4-22(7-10)8-16(17,18)19/h5-6,10H,3-4,7-8H2,1-2H3,(H,20,21,23)/t10-/m0/s1.
What are the key properties of 7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one?
7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one has a molecular weight of 357.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-6-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxy-3H-quinazolin-4-one is sourced from PubChem (CID 167259600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).