(1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide

C18H14Cl2FN3O2 — CID 153408686

IUPAC(1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@@H]2O[C@@H]([C@H]3C[C@H]32)[C@@H]1c1cnc(F)nc1
InChIInChI=1S/C18H14Cl2FN3O2/c19-11-2-1-8(3-12(11)20)24-17(25)14-13(7-5-22-18(21)23-6-7)15-9-4-10(9)16(14)26-15/h1-3,5-6,9-10,13-16H,4H2,(H,24,25)/t9-,10+,13+,14-,15-,16+/m0/s1
InChIKeyPAMCBZYOLJEHQH-JMKGMWJGSA-N
MW394.23 g/mol
LogP3.68
Rot. Bonds3

About (1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide

(1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide (PubChem CID 153408686) has the molecular formula C18H14Cl2FN3O2 and a molecular weight of 394.23 g/mol. Its IUPAC name is (1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
PubChem CID153408686
Molecular FormulaC18H14Cl2FN3O2
Molecular Weight394.23 g/mol
Exact Mass393.04
IUPAC Name(1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@@H]2O[C@@H]([C@H]3C[C@H]32)[C@@H]1c1cnc(F)nc1
InChIInChI=1S/C18H14Cl2FN3O2/c19-11-2-1-8(3-12(11)20)24-17(25)14-13(7-5-22-18(21)23-6-7)15-9-4-10(9)16(14)26-15/h1-3,5-6,9-10,13-16H,4H2,(H,24,25)/t9-,10+,13+,14-,15-,16+/m0/s1
InChIKeyPAMCBZYOLJEHQH-JMKGMWJGSA-N
XLogP3.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide with MolForge

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Related Compounds

(1S,2S,4R,5R,6R,7S)-N-(3,4-dichlorophenyl)-7-(2-methylpyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408648
N-(3,4-dichlorophenyl)-7-[6-(trifluoromethyl)-2-pyridinyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 148760470
(1R,2R,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-fluoro-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151254314
(1R,2S,3S,4R,5S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 152553350
(1S,2S,4R,5R,6R,7S)-N-(4-chloro-3-cyanophenyl)-7-(2-methyl-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 150243371
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-[2-(dimethylamino)pyrimidin-5-yl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151515670
(1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510716
(1S,2S,4R,5R,6R,7S)-7-pyrimidin-5-yl-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408658
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357674
(1R,2R,3S,4R,5S,6R)-N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 164517670
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 157052932
(1S,2S,4R,5R,6S,7S)-7-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide
CID 153408710

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide?
The IUPAC name of (1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide (CID 153408686) is (1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide.
What is the SMILES notation for (1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide?
The canonical SMILES for (1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@@H]2O[C@@H]([C@H]3C[C@H]32)[C@@H]1c1cnc(F)nc1.
What is the InChIKey of (1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide?
The InChIKey is PAMCBZYOLJEHQH-JMKGMWJGSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O2/c19-11-2-1-8(3-12(11)20)24-17(25)14-13(7-5-22-18(21)23-6-7)15-9-4-10(9)16(14)26-15/h1-3,5-6,9-10,13-16H,4H2,(H,24,25)/t9-,10+,13+,14-,15-,16+/m0/s1.
What are the key properties of (1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide?
(1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide has a molecular weight of 394.23 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6S,7S)-N-(3,4-dichlorophenyl)-7-(2-fluoropyrimidin-5-yl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide is sourced from PubChem (CID 153408686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).