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

C28H28FN3O5 — CID 15989210

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
SMILESCOc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1OC
InChIInChI=1S/C28H28FN3O5/c1-36-24-12-11-19(17-25(24)37-2)13-15-30-26(33)14-16-31-27(34)21-8-4-6-10-23(21)32(28(31)35)18-20-7-3-5-9-22(20)29/h3-12,17H,13-16,18H2,1-2H3,(H,30,33)
InChIKeyXMHOKEUQFIGAGL-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.12
Rot. Bonds10

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide (PubChem CID 15989210) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
PubChem CID15989210
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
SMILESCOc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1OC
InChIInChI=1S/C28H28FN3O5/c1-36-24-12-11-19(17-25(24)37-2)13-15-30-26(33)14-16-31-27(34)21-8-4-6-10-23(21)32(28(31)35)18-20-7-3-5-9-22(20)29/h3-12,17H,13-16,18H2,1-2H3,(H,30,33)
InChIKeyXMHOKEUQFIGAGL-UHFFFAOYSA-N
XLogP3.12
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,2-Dihydro-2-(4-methoxyphenyl)-4(3H)-quinazolinone
CID 484118
2-(3-(Benzyloxy)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 300572
2-(3,4-dimethoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 484122
1,2-Dihydro-2-(3,4-(methylenedioxy)-phenyl)-4(3H)-quinazolinone
CID 650393
2-benzamido-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
CID 15511439
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methylbenzoyl)amino]benzamide
CID 22004473
N-[2-(3,4-dimethoxyphenyl)-4-oxo-1,4-dihydroquinazolin-3(2H)-yl]acetamide
CID 624917
2-(3-ethoxy-4-hydroxyphenyl)-3-propyl-2,3-dihydroquinazolin-4(1H)-one
CID 2887735
6-(4-Fluorophenyl)-9,10-dimethoxy-6,6a-dihydroisoindolo[2,1-a]quinazoline-5,11-dione
CID 659352
3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
CID 3238409
2-(3-methoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 484117
4-(1-benzyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 15989301

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide (CID 15989210) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide is COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
The InChIKey is XMHOKEUQFIGAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-36-24-12-11-19(17-25(24)37-2)13-15-30-26(33)14-16-31-27(34)21-8-4-6-10-23(21)32(28(31)35)18-20-7-3-5-9-22(20)29/h3-12,17H,13-16,18H2,1-2H3,(H,30,33).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide has a molecular weight of 505.55 g/mol, XLogP of 3.12, 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]-3-[1-[(2-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide is sourced from PubChem (CID 15989210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).