3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione

C18H23FN4O3 — CID 52942308

IUPAC3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1
InChIInChI=1S/C18H23FN4O3/c1-3-10-6-7-21(9-10)15-13(19)8-12-14(16(15)26-2)22(11-4-5-11)18(25)23(20)17(12)24/h8,10-11H,3-7,9,20H2,1-2H3/t10-/m1/s1
InChIKeyIGNHXBIHPUPVIZ-SNVBAGLBSA-N
MW362.41 g/mol
LogP1.60
Rot. Bonds4

About 3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione

3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione (PubChem CID 52942308) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione
PubChem CID52942308
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione
SMILESCC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1
InChIInChI=1S/C18H23FN4O3/c1-3-10-6-7-21(9-10)15-13(19)8-12-14(16(15)26-2)22(11-4-5-11)18(25)23(20)17(12)24/h8,10-11H,3-7,9,20H2,1-2H3/t10-/m1/s1
InChIKeyIGNHXBIHPUPVIZ-SNVBAGLBSA-N
XLogP1.60
TPSA82.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione?
The IUPAC name of 3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione (CID 52942308) is 3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione.
What is the SMILES notation for 3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione?
The canonical SMILES for 3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione is CC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1.
What is the InChIKey of 3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione?
The InChIKey is IGNHXBIHPUPVIZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-3-10-6-7-21(9-10)15-13(19)8-12-14(16(15)26-2)22(11-4-5-11)18(25)23(20)17(12)24/h8,10-11H,3-7,9,20H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione?
3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione has a molecular weight of 362.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclopropyl-7-[(3R)-3-ethylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione is sourced from PubChem (CID 52942308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).