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

C19H19F3N2O7S — CID 86756631

IUPAC[4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(COc2c3c(nc(OS(=O)(=O)C(F)(F)F)c2[N+](=O)[O-])CCCCC3)cc1
InChIInChI=1S/C19H19F3N2O7S/c1-29-13-9-7-12(8-10-13)11-30-17-14-5-3-2-4-6-15(14)23-18(16(17)24(25)26)31-32(27,28)19(20,21)22/h7-10H,2-6,11H2,1H3
InChIKeyROHJHZUNTLOZHX-UHFFFAOYSA-N
MW476.43 g/mol
LogP4.07
Rot. Bonds7

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

[4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate (PubChem CID 86756631) has the molecular formula C19H19F3N2O7S and a molecular weight of 476.43 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
PubChem CID86756631
Molecular FormulaC19H19F3N2O7S
Molecular Weight476.43 g/mol
Exact Mass476.09
IUPAC Name[4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(COc2c3c(nc(OS(=O)(=O)C(F)(F)F)c2[N+](=O)[O-])CCCCC3)cc1
InChIInChI=1S/C19H19F3N2O7S/c1-29-13-9-7-12(8-10-13)11-30-17-14-5-3-2-4-6-15(14)23-18(16(17)24(25)26)31-32(27,28)19(20,21)22/h7-10H,2-6,11H2,1H3
InChIKeyROHJHZUNTLOZHX-UHFFFAOYSA-N
XLogP4.07
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate (CID 86756631) is [4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate is COc1ccc(COc2c3c(nc(OS(=O)(=O)C(F)(F)F)c2[N+](=O)[O-])CCCCC3)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
The InChIKey is ROHJHZUNTLOZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O7S/c1-29-13-9-7-12(8-10-13)11-30-17-14-5-3-2-4-6-15(14)23-18(16(17)24(25)26)31-32(27,28)19(20,21)22/h7-10H,2-6,11H2,1H3.
What are the key properties of [4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
[4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate has a molecular weight of 476.43 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methoxy]-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86756631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).