7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione

C16H19FN4O4 — CID 22633032

IUPAC7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CCC(N)C2)c(F)cc2c(=O)n(O)c(=O)n(C3CC3)c12
InChIInChI=1S/C16H19FN4O4/c1-25-14-12-10(6-11(17)13(14)19-5-4-8(18)7-19)15(22)21(24)16(23)20(12)9-2-3-9/h6,8-9,24H,2-5,7,18H2,1H3
InChIKeyBLEJVWNRZAPMDC-UHFFFAOYSA-N
MW350.35 g/mol
LogP0.42
Rot. Bonds3

About 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione

7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione (PubChem CID 22633032) has the molecular formula C16H19FN4O4 and a molecular weight of 350.35 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione
PubChem CID22633032
Molecular FormulaC16H19FN4O4
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC Name7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione
SMILESCOc1c(N2CCC(N)C2)c(F)cc2c(=O)n(O)c(=O)n(C3CC3)c12
InChIInChI=1S/C16H19FN4O4/c1-25-14-12-10(6-11(17)13(14)19-5-4-8(18)7-19)15(22)21(24)16(23)20(12)9-2-3-9/h6,8-9,24H,2-5,7,18H2,1H3
InChIKeyBLEJVWNRZAPMDC-UHFFFAOYSA-N
XLogP0.42
TPSA102.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione with MolForge

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Related Compounds

3-amino-1-cyclopropyl-6-fluoro-7-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 11417586
3-amino-7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10199584
3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10271056
[(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea
CID 69073896
3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 69078708
7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
CID 54731442
3-amino-1-cyclopropyl-6-fluoro-7-[3-[(1-isocyanopropan-2-ylamino)methyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 58945003
3-amino-7-(6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10110878
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
CID 54736229
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
3-amino-7-[(3S)-3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 91486300
3-amino-7-[(3S,4R)-3-(aminomethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 69076864

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione (CID 22633032) is 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione is COc1c(N2CCC(N)C2)c(F)cc2c(=O)n(O)c(=O)n(C3CC3)c12.
What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione?
The InChIKey is BLEJVWNRZAPMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O4/c1-25-14-12-10(6-11(17)13(14)19-5-4-8(18)7-19)15(22)21(24)16(23)20(12)9-2-3-9/h6,8-9,24H,2-5,7,18H2,1H3.
What are the key properties of 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione?
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione has a molecular weight of 350.35 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 22633032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).