2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one

C24H27F2N3O4 — CID 137133602

IUPAC2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCN4CCC(F)(F)C4)c(C)c3)nc2c1
InChIInChI=1S/C24H27F2N3O4/c1-14-9-16(10-15(2)21(14)33-8-7-29-6-5-24(25,26)13-29)22-27-18-11-17(31-3)12-19(32-4)20(18)23(30)28-22/h9-12H,5-8,13H2,1-4H3,(H,27,28,30)
InChIKeyKYGIWEZLHQGROT-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.94
Rot. Bonds7

About 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one

2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 137133602) has the molecular formula C24H27F2N3O4 and a molecular weight of 459.49 g/mol. Its IUPAC name is 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
PubChem CID137133602
Molecular FormulaC24H27F2N3O4
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC Name2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCN4CCC(F)(F)C4)c(C)c3)nc2c1
InChIInChI=1S/C24H27F2N3O4/c1-14-9-16(10-15(2)21(14)33-8-7-29-6-5-24(25,26)13-29)22-27-18-11-17(31-3)12-19(32-4)20(18)23(30)28-22/h9-12H,5-8,13H2,1-4H3,(H,27,28,30)
InChIKeyKYGIWEZLHQGROT-UHFFFAOYSA-N
XLogP3.94
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one (CID 137133602) is 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCN4CCC(F)(F)C4)c(C)c3)nc2c1.
What is the InChIKey of 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is KYGIWEZLHQGROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O4/c1-14-9-16(10-15(2)21(14)33-8-7-29-6-5-24(25,26)13-29)22-27-18-11-17(31-3)12-19(32-4)20(18)23(30)28-22/h9-12H,5-8,13H2,1-4H3,(H,27,28,30).
What are the key properties of 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one?
2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 459.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 137133602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).