2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one

C17H17FN2O4 — CID 138381000

IUPAC2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one
SMILESO=C(c1cc(=O)c2cccc(F)c2[nH]1)N1CC2C(C1)C2(CO)CO
InChIInChI=1S/C17H17FN2O4/c18-12-3-1-2-9-14(23)4-13(19-15(9)12)16(24)20-5-10-11(6-20)17(10,7-21)8-22/h1-4,10-11,21-22H,5-8H2,(H,19,23)
InChIKeyDWDZUJJASRXQAO-UHFFFAOYSA-N
MW332.33 g/mol
LogP0.34
Rot. Bonds3

About 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one

2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one (PubChem CID 138381000) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one
PubChem CID138381000
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one
SMILESO=C(c1cc(=O)c2cccc(F)c2[nH]1)N1CC2C(C1)C2(CO)CO
InChIInChI=1S/C17H17FN2O4/c18-12-3-1-2-9-14(23)4-13(19-15(9)12)16(24)20-5-10-11(6-20)17(10,7-21)8-22/h1-4,10-11,21-22H,5-8H2,(H,19,23)
InChIKeyDWDZUJJASRXQAO-UHFFFAOYSA-N
XLogP0.34
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one?
The IUPAC name of 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one (CID 138381000) is 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one.
What is the SMILES notation for 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one?
The canonical SMILES for 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one is O=C(c1cc(=O)c2cccc(F)c2[nH]1)N1CC2C(C1)C2(CO)CO.
What is the InChIKey of 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one?
The InChIKey is DWDZUJJASRXQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c18-12-3-1-2-9-14(23)4-13(19-15(9)12)16(24)20-5-10-11(6-20)17(10,7-21)8-22/h1-4,10-11,21-22H,5-8H2,(H,19,23).
What are the key properties of 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one?
2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one has a molecular weight of 332.33 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-8-fluoro-1H-quinolin-4-one is sourced from PubChem (CID 138381000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).