7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione

C32H27FN2O4 — CID 163978298

IUPAC7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione
SMILESO=C(COCc1ccccc1)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C32H27FN2O4/c33-27-15-16-28-29(19-27)35(32(38)34(31(28)37)18-17-23-7-3-1-4-8-23)20-24-11-13-26(14-12-24)30(36)22-39-21-25-9-5-2-6-10-25/h1-16,19H,17-18,20-22H2
InChIKeySWCOEMJZPGFJIY-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.99
Rot. Bonds10

About 7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione

7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione (PubChem CID 163978298) has the molecular formula C32H27FN2O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is 7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione
PubChem CID163978298
Molecular FormulaC32H27FN2O4
Molecular Weight522.58 g/mol
Exact Mass522.20
IUPAC Name7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione
SMILESO=C(COCc1ccccc1)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C32H27FN2O4/c33-27-15-16-28-29(19-27)35(32(38)34(31(28)37)18-17-23-7-3-1-4-8-23)20-24-11-13-26(14-12-24)30(36)22-39-21-25-9-5-2-6-10-25/h1-16,19H,17-18,20-22H2
InChIKeySWCOEMJZPGFJIY-UHFFFAOYSA-N
XLogP4.99
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione (CID 163978298) is 7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione is O=C(COCc1ccccc1)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(F)cc32)cc1.
What is the InChIKey of 7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione?
The InChIKey is SWCOEMJZPGFJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O4/c33-27-15-16-28-29(19-27)35(32(38)34(31(28)37)18-17-23-7-3-1-4-8-23)20-24-11-13-26(14-12-24)30(36)22-39-21-25-9-5-2-6-10-25/h1-16,19H,17-18,20-22H2.
What are the key properties of 7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione?
7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione has a molecular weight of 522.58 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(2-phenylethyl)-1-[[4-(2-phenylmethoxyacetyl)phenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 163978298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).