(1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol

C18H22FNO4 — CID 156624249

IUPAC(1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol
SMILESOC1C(O)C(O)[C@H]2[C@@H](C1O)N2CCCCC#Cc1ccc(F)cc1
InChIInChI=1S/C18H22FNO4/c19-12-8-6-11(7-9-12)5-3-1-2-4-10-20-13-14(20)16(22)18(24)17(23)15(13)21/h6-9,13-18,21-24H,1-2,4,10H2/t13-,14+,15?,16?,17?,18?,20?
InChIKeyFDFYTGNXHKTWNR-ZBIYFPSISA-N
MW335.38 g/mol
LogP-0.14
Rot. Bonds4

About (1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol

(1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol (PubChem CID 156624249) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is (1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol
PubChem CID156624249
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name(1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol
SMILESOC1C(O)C(O)[C@H]2[C@@H](C1O)N2CCCCC#Cc1ccc(F)cc1
InChIInChI=1S/C18H22FNO4/c19-12-8-6-11(7-9-12)5-3-1-2-4-10-20-13-14(20)16(22)18(24)17(23)15(13)21/h6-9,13-18,21-24H,1-2,4,10H2/t13-,14+,15?,16?,17?,18?,20?
InChIKeyFDFYTGNXHKTWNR-ZBIYFPSISA-N
XLogP-0.14
TPSA83.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol?
The IUPAC name of (1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol (CID 156624249) is (1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol.
What is the SMILES notation for (1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol?
The canonical SMILES for (1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol is OC1C(O)C(O)[C@H]2[C@@H](C1O)N2CCCCC#Cc1ccc(F)cc1.
What is the InChIKey of (1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol?
The InChIKey is FDFYTGNXHKTWNR-ZBIYFPSISA-N. The full InChI is InChI=1S/C18H22FNO4/c19-12-8-6-11(7-9-12)5-3-1-2-4-10-20-13-14(20)16(22)18(24)17(23)15(13)21/h6-9,13-18,21-24H,1-2,4,10H2/t13-,14+,15?,16?,17?,18?,20?.
What are the key properties of (1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol?
(1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol has a molecular weight of 335.38 g/mol, XLogP of -0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-7-[6-(4-fluorophenyl)hex-5-ynyl]-7-azabicyclo[4.1.0]heptane-2,3,4,5-tetrol is sourced from PubChem (CID 156624249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).