N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

C33H30FN3O5 — CID 15989500

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(Cc4cccc(F)c4)c3=O)cc2)cc1OC
InChIInChI=1S/C33H30FN3O5/c1-41-29-15-12-22(19-30(29)42-2)16-17-35-31(38)25-13-10-23(11-14-25)20-37-32(39)27-8-3-4-9-28(27)36(33(37)40)21-24-6-5-7-26(34)18-24/h3-15,18-19H,16-17,20-21H2,1-2H3,(H,35,38)
InChIKeyQANDWVYGCIWVPF-UHFFFAOYSA-N
MW567.62 g/mol
LogP4.39
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (PubChem CID 15989500) has the molecular formula C33H30FN3O5 and a molecular weight of 567.62 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
PubChem CID15989500
Molecular FormulaC33H30FN3O5
Molecular Weight567.62 g/mol
Exact Mass567.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(Cc4cccc(F)c4)c3=O)cc2)cc1OC
InChIInChI=1S/C33H30FN3O5/c1-41-29-15-12-22(19-30(29)42-2)16-17-35-31(38)25-13-10-23(11-14-25)20-37-32(39)27-8-3-4-9-28(27)36(33(37)40)21-24-6-5-7-26(34)18-24/h3-15,18-19H,16-17,20-21H2,1-2H3,(H,35,38)
InChIKeyQANDWVYGCIWVPF-UHFFFAOYSA-N
XLogP4.39
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide 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 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide (CID 15989500) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(Cc4cccc(F)c4)c3=O)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
The InChIKey is QANDWVYGCIWVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O5/c1-41-29-15-12-22(19-30(29)42-2)16-17-35-31(38)25-13-10-23(11-14-25)20-37-32(39)27-8-3-4-9-28(27)36(33(37)40)21-24-6-5-7-26(34)18-24/h3-15,18-19H,16-17,20-21H2,1-2H3,(H,35,38).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 567.62 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-[(3-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 15989500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).