2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide

C27H24F2N4O3 — CID 140544628

IUPAC2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
SMILESCc1ccc2c(N3CC[C@@H](C(O)(C(N)=O)c4ccc(F)cc4)C3)nc(-c3c(O)cccc3F)nc2c1
InChIInChI=1S/C27H24F2N4O3/c1-15-5-10-19-21(13-15)31-24(23-20(29)3-2-4-22(23)34)32-25(19)33-12-11-17(14-33)27(36,26(30)35)16-6-8-18(28)9-7-16/h2-10,13,17,34,36H,11-12,14H2,1H3,(H2,30,35)/t17-,27?/m1/s1
InChIKeyLBCFYCKWYJHGOP-MOJDWNGGSA-N
MW490.51 g/mol
LogP3.79
Rot. Bonds5

About 2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide

2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide (PubChem CID 140544628) has the molecular formula C27H24F2N4O3 and a molecular weight of 490.51 g/mol. Its IUPAC name is 2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide.

Molecular Properties

Compound Name2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
PubChem CID140544628
Molecular FormulaC27H24F2N4O3
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
SMILESCc1ccc2c(N3CC[C@@H](C(O)(C(N)=O)c4ccc(F)cc4)C3)nc(-c3c(O)cccc3F)nc2c1
InChIInChI=1S/C27H24F2N4O3/c1-15-5-10-19-21(13-15)31-24(23-20(29)3-2-4-22(23)34)32-25(19)33-12-11-17(14-33)27(36,26(30)35)16-6-8-18(28)9-7-16/h2-10,13,17,34,36H,11-12,14H2,1H3,(H2,30,35)/t17-,27?/m1/s1
InChIKeyLBCFYCKWYJHGOP-MOJDWNGGSA-N
XLogP3.79
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide?
The IUPAC name of 2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide (CID 140544628) is 2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide.
What is the SMILES notation for 2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide?
The canonical SMILES for 2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide is Cc1ccc2c(N3CC[C@@H](C(O)(C(N)=O)c4ccc(F)cc4)C3)nc(-c3c(O)cccc3F)nc2c1.
What is the InChIKey of 2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide?
The InChIKey is LBCFYCKWYJHGOP-MOJDWNGGSA-N. The full InChI is InChI=1S/C27H24F2N4O3/c1-15-5-10-19-21(13-15)31-24(23-20(29)3-2-4-22(23)34)32-25(19)33-12-11-17(14-33)27(36,26(30)35)16-6-8-18(28)9-7-16/h2-10,13,17,34,36H,11-12,14H2,1H3,(H2,30,35)/t17-,27?/m1/s1.
What are the key properties of 2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide?
2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide has a molecular weight of 490.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide is sourced from PubChem (CID 140544628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).