(9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol

C18H18FN3O2 — CID 59465339

IUPAC(9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol
SMILES[N-]=[N+]=NC[C@@H](O)C[C@@H]1c2ccccc2Cc2ccc(F)cc2[C@@H]1O
InChIInChI=1S/C18H18FN3O2/c19-13-6-5-12-7-11-3-1-2-4-15(11)17(18(24)16(12)8-13)9-14(23)10-21-22-20/h1-6,8,14,17-18,23-24H,7,9-10H2/t14-,17+,18-/m0/s1
InChIKeyHKOOEPLLBIUISG-QGTPRVQTSA-N
MW327.36 g/mol
LogP3.61
Rot. Bonds4

About (9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol

(9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol (PubChem CID 59465339) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is (9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol.

Molecular Properties

Compound Name(9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol
PubChem CID59465339
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name(9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol
SMILES[N-]=[N+]=NC[C@@H](O)C[C@@H]1c2ccccc2Cc2ccc(F)cc2[C@@H]1O
InChIInChI=1S/C18H18FN3O2/c19-13-6-5-12-7-11-3-1-2-4-15(11)17(18(24)16(12)8-13)9-14(23)10-21-22-20/h1-6,8,14,17-18,23-24H,7,9-10H2/t14-,17+,18-/m0/s1
InChIKeyHKOOEPLLBIUISG-QGTPRVQTSA-N
XLogP3.61
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol?
The IUPAC name of (9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol (CID 59465339) is (9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol.
What is the SMILES notation for (9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol?
The canonical SMILES for (9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol is [N-]=[N+]=NC[C@@H](O)C[C@@H]1c2ccccc2Cc2ccc(F)cc2[C@@H]1O.
What is the InChIKey of (9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol?
The InChIKey is HKOOEPLLBIUISG-QGTPRVQTSA-N. The full InChI is InChI=1S/C18H18FN3O2/c19-13-6-5-12-7-11-3-1-2-4-15(11)17(18(24)16(12)8-13)9-14(23)10-21-22-20/h1-6,8,14,17-18,23-24H,7,9-10H2/t14-,17+,18-/m0/s1.
What are the key properties of (9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol?
(9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol has a molecular weight of 327.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-10-[(2S)-3-azido-2-hydroxypropyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol is sourced from PubChem (CID 59465339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).