(3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol

C17H14F2N4O2 — CID 126673683

IUPAC(3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol
SMILES[N-]=[N+]=N[C@@H]1COC[C@H](n2c3ccc(F)cc3c3cc(F)ccc32)[C@H]1O
InChIInChI=1S/C17H14F2N4O2/c18-9-1-3-14-11(5-9)12-6-10(19)2-4-15(12)23(14)16-8-25-7-13(17(16)24)21-22-20/h1-6,13,16-17,24H,7-8H2/t13-,16+,17+/m1/s1
InChIKeyNVVGBKIIYBFOHK-COXVUDFISA-N
MW344.32 g/mol
LogP3.68
Rot. Bonds2

About (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol

(3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol (PubChem CID 126673683) has the molecular formula C17H14F2N4O2 and a molecular weight of 344.32 g/mol. Its IUPAC name is (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol.

Molecular Properties

Compound Name(3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol
PubChem CID126673683
Molecular FormulaC17H14F2N4O2
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name(3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol
SMILES[N-]=[N+]=N[C@@H]1COC[C@H](n2c3ccc(F)cc3c3cc(F)ccc32)[C@H]1O
InChIInChI=1S/C17H14F2N4O2/c18-9-1-3-14-11(5-9)12-6-10(19)2-4-15(12)23(14)16-8-25-7-13(17(16)24)21-22-20/h1-6,13,16-17,24H,7-8H2/t13-,16+,17+/m1/s1
InChIKeyNVVGBKIIYBFOHK-COXVUDFISA-N
XLogP3.68
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol?
The IUPAC name of (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol (CID 126673683) is (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol.
What is the SMILES notation for (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol?
The canonical SMILES for (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol is [N-]=[N+]=N[C@@H]1COC[C@H](n2c3ccc(F)cc3c3cc(F)ccc32)[C@H]1O.
What is the InChIKey of (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol?
The InChIKey is NVVGBKIIYBFOHK-COXVUDFISA-N. The full InChI is InChI=1S/C17H14F2N4O2/c18-9-1-3-14-11(5-9)12-6-10(19)2-4-15(12)23(14)16-8-25-7-13(17(16)24)21-22-20/h1-6,13,16-17,24H,7-8H2/t13-,16+,17+/m1/s1.
What are the key properties of (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol?
(3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol has a molecular weight of 344.32 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol is sourced from PubChem (CID 126673683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).