3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide

C22H21FN4O4 — CID 166367509

IUPAC3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCCn1c(=O)[nH]c2cc(C(=O)N[C@@H]3CCN(C(=O)c4ccc(F)cc4)C3)ccc2c1=O
InChIInChI=1S/C22H21FN4O4/c1-2-27-21(30)17-8-5-14(11-18(17)25-22(27)31)19(28)24-16-9-10-26(12-16)20(29)13-3-6-15(23)7-4-13/h3-8,11,16H,2,9-10,12H2,1H3,(H,24,28)(H,25,31)/t16-/m1/s1
InChIKeyFNGQVAXSKQVGLG-MRXNPFEDSA-N
MW424.43 g/mol
LogP1.49
Rot. Bonds4

About 3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide

3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide (PubChem CID 166367509) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide
PubChem CID166367509
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCCn1c(=O)[nH]c2cc(C(=O)N[C@@H]3CCN(C(=O)c4ccc(F)cc4)C3)ccc2c1=O
InChIInChI=1S/C22H21FN4O4/c1-2-27-21(30)17-8-5-14(11-18(17)25-22(27)31)19(28)24-16-9-10-26(12-16)20(29)13-3-6-15(23)7-4-13/h3-8,11,16H,2,9-10,12H2,1H3,(H,24,28)(H,25,31)/t16-/m1/s1
InChIKeyFNGQVAXSKQVGLG-MRXNPFEDSA-N
XLogP1.49
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide with MolForge

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Related Compounds

tert-butyl 3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]pyrrolidine-1-carboxylate
CID 167871842
3-ethyl-2,4-dioxo-N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-1H-quinazoline-7-carboxamide
CID 166216984
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 166203024
3-ethyl-N'-(4-fluorobenzoyl)-2,4-dioxo-1H-quinazoline-7-carbohydrazide
CID 55810946
3-ethyl-7-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 119539121
1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-4-carboxylic acid
CID 119166689
3-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 136580955
3-ethyl-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55958523
3-ethyl-N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 166246986
3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione
CID 55827425
3-ethyl-7-(9-methyl-6-azaspiro[3.5]nonane-6-carbonyl)-1H-quinazoline-2,4-dione
CID 127729496
3-ethyl-7-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-quinazoline-2,4-dione
CID 119649230

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide (CID 166367509) is 3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide is CCn1c(=O)[nH]c2cc(C(=O)N[C@@H]3CCN(C(=O)c4ccc(F)cc4)C3)ccc2c1=O.
What is the InChIKey of 3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
The InChIKey is FNGQVAXSKQVGLG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-2-27-21(30)17-8-5-14(11-18(17)25-22(27)31)19(28)24-16-9-10-26(12-16)20(29)13-3-6-15(23)7-4-13/h3-8,11,16H,2,9-10,12H2,1H3,(H,24,28)(H,25,31)/t16-/m1/s1.
What are the key properties of 3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide?
3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide has a molecular weight of 424.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(3R)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2,4-dioxo-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 166367509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).