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

C21H23FN4O3 — CID 34457663

IUPACN-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide
SMILESCN(C)[C@@H](CNC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)c1cccc(F)c1
InChIInChI=1S/C21H23FN4O3/c1-25(2)18(14-6-5-7-15(22)12-14)13-23-19(27)10-11-26-17-9-4-3-8-16(17)20(28)24-21(26)29/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,27)(H,24,28,29)/t18-/m0/s1
InChIKeyHGDJYAUUVHKKHS-SFHVURJKSA-N
MW398.44 g/mol
LogP1.64
Rot. Bonds7

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

N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide (PubChem CID 34457663) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide
PubChem CID34457663
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC NameN-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide
SMILESCN(C)[C@@H](CNC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)c1cccc(F)c1
InChIInChI=1S/C21H23FN4O3/c1-25(2)18(14-6-5-7-15(22)12-14)13-23-19(27)10-11-26-17-9-4-3-8-16(17)20(28)24-21(26)29/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,27)(H,24,28,29)/t18-/m0/s1
InChIKeyHGDJYAUUVHKKHS-SFHVURJKSA-N
XLogP1.64
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(2,4-dioxoquinazolin-1-yl)acetamide
CID 30526206
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 55454336
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 39956388
3-(2,4-dioxoquinazolin-1-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 26006226
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 30594655
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-(2,4-dioxoquinazolin-1-yl)acetamide
CID 30856713
N-benzhydryl-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 18104755
3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide
CID 30526143
3-(benzylcarbamoylamino)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide
CID 24640092
2-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]butanoic acid
CID 119223783
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34966011
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2-hydroxyphenyl)propanamide
CID 134057323

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide (CID 34457663) is N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide is CN(C)[C@@H](CNC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21)c1cccc(F)c1.
What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide?
The InChIKey is HGDJYAUUVHKKHS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-25(2)18(14-6-5-7-15(22)12-14)13-23-19(27)10-11-26-17-9-4-3-8-16(17)20(28)24-21(26)29/h3-9,12,18H,10-11,13H2,1-2H3,(H,23,27)(H,24,28,29)/t18-/m0/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide?
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide has a molecular weight of 398.44 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide is sourced from PubChem (CID 34457663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).