[4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate

C14H18F3N3O6S — CID 86756628

IUPAC[4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1c(OS(=O)(=O)C(F)(F)F)nc2c(c1NCCCO)CCCCC2
InChIInChI=1S/C14H18F3N3O6S/c15-14(16,17)27(24,25)26-13-12(20(22)23)11(18-7-4-8-21)9-5-2-1-3-6-10(9)19-13/h21H,1-8H2,(H,18,19)
InChIKeyHMSLXIWFXSHBET-UHFFFAOYSA-N
MW413.37 g/mol
LogP2.28
Rot. Bonds7

About [4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate

[4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate (PubChem CID 86756628) has the molecular formula C14H18F3N3O6S and a molecular weight of 413.37 g/mol. Its IUPAC name is [4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
PubChem CID86756628
Molecular FormulaC14H18F3N3O6S
Molecular Weight413.37 g/mol
Exact Mass413.09
IUPAC Name[4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1c(OS(=O)(=O)C(F)(F)F)nc2c(c1NCCCO)CCCCC2
InChIInChI=1S/C14H18F3N3O6S/c15-14(16,17)27(24,25)26-13-12(20(22)23)11(18-7-4-8-21)9-5-2-1-3-6-10(9)19-13/h21H,1-8H2,(H,18,19)
InChIKeyHMSLXIWFXSHBET-UHFFFAOYSA-N
XLogP2.28
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate (CID 86756628) is [4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate is O=[N+]([O-])c1c(OS(=O)(=O)C(F)(F)F)nc2c(c1NCCCO)CCCCC2.
What is the InChIKey of [4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
The InChIKey is HMSLXIWFXSHBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O6S/c15-14(16,17)27(24,25)26-13-12(20(22)23)11(18-7-4-8-21)9-5-2-1-3-6-10(9)19-13/h21H,1-8H2,(H,18,19).
What are the key properties of [4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
[4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate has a molecular weight of 413.37 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxypropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86756628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).