7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide

C22H17FN4O3 — CID 123676299

IUPAC7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide
SMILESCN1CCC(O)(C#Cc2cccc(-c3nc(C(N)=O)c4ccc(F)cc4n3)c2)C1=O
InChIInChI=1S/C22H17FN4O3/c1-27-10-9-22(30,21(27)29)8-7-13-3-2-4-14(11-13)20-25-17-12-15(23)5-6-16(17)18(26-20)19(24)28/h2-6,11-12,30H,9-10H2,1H3,(H2,24,28)
InChIKeyGWQSDDRYLHNKPJ-UHFFFAOYSA-N
MW404.40 g/mol
LogP1.48
Rot. Bonds2

About 7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide

7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide (PubChem CID 123676299) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is 7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide.

Molecular Properties

Compound Name7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide
PubChem CID123676299
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide
SMILESCN1CCC(O)(C#Cc2cccc(-c3nc(C(N)=O)c4ccc(F)cc4n3)c2)C1=O
InChIInChI=1S/C22H17FN4O3/c1-27-10-9-22(30,21(27)29)8-7-13-3-2-4-14(11-13)20-25-17-12-15(23)5-6-16(17)18(26-20)19(24)28/h2-6,11-12,30H,9-10H2,1H3,(H2,24,28)
InChIKeyGWQSDDRYLHNKPJ-UHFFFAOYSA-N
XLogP1.48
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 123928957
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 159310904
3-(difluoromethyl)-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxamide
CID 123922620
6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxamide
CID 123604083
5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-propylpyridine-2-carboxamide
CID 158182426
(3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170651159
2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 123307713
ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate
CID 123644834
5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide
CID 145143384
6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxamide
CID 123801360
(3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one
CID 170651112
methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
CID 123256368

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide?
The IUPAC name of 7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide (CID 123676299) is 7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide.
What is the SMILES notation for 7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide?
The canonical SMILES for 7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide is CN1CCC(O)(C#Cc2cccc(-c3nc(C(N)=O)c4ccc(F)cc4n3)c2)C1=O.
What is the InChIKey of 7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide?
The InChIKey is GWQSDDRYLHNKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c1-27-10-9-22(30,21(27)29)8-7-13-3-2-4-14(11-13)20-25-17-12-15(23)5-6-16(17)18(26-20)19(24)28/h2-6,11-12,30H,9-10H2,1H3,(H2,24,28).
What are the key properties of 7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide?
7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide has a molecular weight of 404.40 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide is sourced from PubChem (CID 123676299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).