(1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C18H14Cl2F2N2O2 — CID 137357695

IUPAC(1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H]2O[C@@H](C[C@H]2F)[C@@H]1c1ccnc(F)c1
InChIInChI=1S/C18H14Cl2F2N2O2/c19-10-2-1-9(6-11(10)20)24-18(25)16-15(8-3-4-23-14(22)5-8)13-7-12(21)17(16)26-13/h1-6,12-13,15-17H,7H2,(H,24,25)/t12-,13+,15+,16-,17-/m1/s1
InChIKeyDSRZNPQFVKJODN-PNDGYWDASA-N
MW399.22 g/mol
LogP4.38
Rot. Bonds3

About (1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 137357695) has the molecular formula C18H14Cl2F2N2O2 and a molecular weight of 399.22 g/mol. Its IUPAC name is (1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID137357695
Molecular FormulaC18H14Cl2F2N2O2
Molecular Weight399.22 g/mol
Exact Mass398.04
IUPAC Name(1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H]2O[C@@H](C[C@H]2F)[C@@H]1c1ccnc(F)c1
InChIInChI=1S/C18H14Cl2F2N2O2/c19-10-2-1-9(6-11(10)20)24-18(25)16-15(8-3-4-23-14(22)5-8)13-7-12(21)17(16)26-13/h1-6,12-13,15-17H,7H2,(H,24,25)/t12-,13+,15+,16-,17-/m1/s1
InChIKeyDSRZNPQFVKJODN-PNDGYWDASA-N
XLogP4.38
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 137357695) is (1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H]2O[C@@H](C[C@H]2F)[C@@H]1c1ccnc(F)c1.
What is the InChIKey of (1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DSRZNPQFVKJODN-PNDGYWDASA-N. The full InChI is InChI=1S/C18H14Cl2F2N2O2/c19-10-2-1-9(6-11(10)20)24-18(25)16-15(8-3-4-23-14(22)5-8)13-7-12(21)17(16)26-13/h1-6,12-13,15-17H,7H2,(H,24,25)/t12-,13+,15+,16-,17-/m1/s1.
What are the key properties of (1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 399.22 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,6R)-N-(3,4-dichlorophenyl)-6-fluoro-3-(2-fluoro-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 137357695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).