(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

C21H18ClN3O2 — CID 150243371

IUPAC(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
SMILESCc1cc([C@H]2[C@H]3O[C@H]([C@@H]4C[C@@H]43)[C@@H]2C(=O)Nc2ccc(Cl)c(C#N)c2)ccn1
InChIInChI=1S/C21H18ClN3O2/c1-10-6-11(4-5-24-10)17-18(20-15-8-14(15)19(17)27-20)21(26)25-13-2-3-16(22)12(7-13)9-23/h2-7,14-15,17-20H,8H2,1H3,(H,25,26)/t14-,15+,17+,18+,19-,20+/m0/s1
InChIKeyFXZNASCFBWDEEN-UQVZDDLFSA-N
MW379.85 g/mol
LogP3.67
Rot. Bonds3

About (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

(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 (PubChem CID 150243371) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID150243371
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(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
SMILESCc1cc([C@H]2[C@H]3O[C@H]([C@@H]4C[C@@H]43)[C@@H]2C(=O)Nc2ccc(Cl)c(C#N)c2)ccn1
InChIInChI=1S/C21H18ClN3O2/c1-10-6-11(4-5-24-10)17-18(20-15-8-14(15)19(17)27-20)21(26)25-13-2-3-16(22)12(7-13)9-23/h2-7,14-15,17-20H,8H2,1H3,(H,25,26)/t14-,15+,17+,18+,19-,20+/m0/s1
InChIKeyFXZNASCFBWDEEN-UQVZDDLFSA-N
XLogP3.67
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-methoxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 151457872
N-(3,4-dichlorophenyl)-4,7-dihydroxy-2-(2-methyl-4-pyridinyl)bicyclo[4.1.0]heptane-3-carboxamide
CID 166828922
(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
(1R,2S,3S,4R,5S)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 159292561
(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
N-(4,5-dichloro-2-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 153257183
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)-N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357674
(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(4-chloro-3-methylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129286784
6-hydroxy-3-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 142490096

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([C@H]2[C@H]3O[C@H]([C@@H]4C[C@@H]43)[C@@H]2C(=O)Nc2ccc(Cl)c(C#N)c2)ccn1.
What is the InChIKey of (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?
The InChIKey is FXZNASCFBWDEEN-UQVZDDLFSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-10-6-11(4-5-24-10)17-18(20-15-8-14(15)19(17)27-20)21(26)25-13-2-3-16(22)12(7-13)9-23/h2-7,14-15,17-20H,8H2,1H3,(H,25,26)/t14-,15+,17+,18+,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 379.85 g/mol, XLogP of 3.67, 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,6R,7S)-N-(4-chloro-3-cyanophenyl)-7-(2-methyl-4-pyridinyl)-8-oxatricyclo[3.2.1.02,4]octane-6-carboxamide is sourced from PubChem (CID 150243371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).