2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide

C32H28F2N4O3 — CID 46883295

IUPAC2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C32H28F2N4O3/c1-3-41-25-13-11-24(12-14-25)38-31(36-29-9-5-4-8-26(29)32(38)40)21(2)37(20-23-7-6-16-35-19-23)30(39)18-22-10-15-27(33)28(34)17-22/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
InChIKeyQJUXDJQLUSNQNQ-OAQYLSRUSA-N
MW554.60 g/mol
LogP5.79
Rot. Bonds9

About 2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide

2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 46883295) has the molecular formula C32H28F2N4O3 and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID46883295
Molecular FormulaC32H28F2N4O3
Molecular Weight554.60 g/mol
Exact Mass554.21
IUPAC Name2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C32H28F2N4O3/c1-3-41-25-13-11-24(12-14-25)38-31(36-29-9-5-4-8-26(29)32(38)40)21(2)37(20-23-7-6-16-35-19-23)30(39)18-22-10-15-27(33)28(34)17-22/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1
InChIKeyQJUXDJQLUSNQNQ-OAQYLSRUSA-N
XLogP5.79
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide (CID 46883295) is 2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is QJUXDJQLUSNQNQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H28F2N4O3/c1-3-41-25-13-11-24(12-14-25)38-31(36-29-9-5-4-8-26(29)32(38)40)21(2)37(20-23-7-6-16-35-19-23)30(39)18-22-10-15-27(33)28(34)17-22/h4-17,19,21H,3,18,20H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide?
2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 554.60 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 46883295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).