7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione

C16H17FN4O3 — CID 11336517

IUPAC7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione
SMILESNC1[C@H]2CN(c3cc4c(cc3F)c(=O)n(O)c(=O)n4C3CC3)C[C@@H]12
InChIInChI=1S/C16H17FN4O3/c17-11-3-8-12(4-13(11)19-5-9-10(6-19)14(9)18)20(7-1-2-7)16(23)21(24)15(8)22/h3-4,7,9-10,14,24H,1-2,5-6,18H2/t9-,10+,14?
InChIKeyZLWMKUBMXWEZGO-XFLKPENQSA-N
MW332.34 g/mol
LogP0.27
Rot. Bonds2

About 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione

7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione (PubChem CID 11336517) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione.

Molecular Properties

Compound Name7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione
PubChem CID11336517
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione
SMILESNC1[C@H]2CN(c3cc4c(cc3F)c(=O)n(O)c(=O)n4C3CC3)C[C@@H]12
InChIInChI=1S/C16H17FN4O3/c17-11-3-8-12(4-13(11)19-5-9-10(6-19)14(9)18)20(7-1-2-7)16(23)21(24)15(8)22/h3-4,7,9-10,14,24H,1-2,5-6,18H2/t9-,10+,14?
InChIKeyZLWMKUBMXWEZGO-XFLKPENQSA-N
XLogP0.27
TPSA93.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione?
The IUPAC name of 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione (CID 11336517) is 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione.
What is the SMILES notation for 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione?
The canonical SMILES for 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione is NC1[C@H]2CN(c3cc4c(cc3F)c(=O)n(O)c(=O)n4C3CC3)C[C@@H]12.
What is the InChIKey of 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione?
The InChIKey is ZLWMKUBMXWEZGO-XFLKPENQSA-N. The full InChI is InChI=1S/C16H17FN4O3/c17-11-3-8-12(4-13(11)19-5-9-10(6-19)14(9)18)20(7-1-2-7)16(23)21(24)15(8)22/h3-4,7,9-10,14,24H,1-2,5-6,18H2/t9-,10+,14?.
What are the key properties of 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione?
7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione has a molecular weight of 332.34 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-3-hydroxyquinazoline-2,4-dione is sourced from PubChem (CID 11336517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).