(1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide

C20H25ClN2O2 — CID 15171291

IUPAC(1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc(Cl)cc2c1O[C@@H]1CCC[C@H]2C1
InChIInChI=1S/C20H25ClN2O2/c21-14-9-16-13-2-1-3-15(8-13)25-19(16)17(10-14)20(24)22-18-11-23-6-4-12(18)5-7-23/h9-10,12-13,15,18H,1-8,11H2,(H,22,24)/t13-,15+,18-/m0/s1
InChIKeyZIAMDRHEQRSMSY-JOQOYGCGSA-N
MW360.89 g/mol
LogP3.58
Rot. Bonds2

About (1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide

(1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide (PubChem CID 15171291) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is (1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide.

Molecular Properties

Compound Name(1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide
PubChem CID15171291
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name(1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc(Cl)cc2c1O[C@@H]1CCC[C@H]2C1
InChIInChI=1S/C20H25ClN2O2/c21-14-9-16-13-2-1-3-15(8-13)25-19(16)17(10-14)20(24)22-18-11-23-6-4-12(18)5-7-23/h9-10,12-13,15,18H,1-8,11H2,(H,22,24)/t13-,15+,18-/m0/s1
InChIKeyZIAMDRHEQRSMSY-JOQOYGCGSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide with MolForge

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 14699984
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-2H-1,4-benzoxazine-8-carboxamide
CID 70042095
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 10404685
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70043867
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
CID 107988022
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide
CID 10642500
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloro-4H-pyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride
CID 70094640
2-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 66892048
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-3-oxo-1,4-benzoxazine-8-carboxamide
CID 15665709
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-butyl-6-chloro-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
CID 70042053
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
CID 3996470

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide?
The IUPAC name of (1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide (CID 15171291) is (1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide.
What is the SMILES notation for (1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide?
The canonical SMILES for (1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1cc(Cl)cc2c1O[C@@H]1CCC[C@H]2C1.
What is the InChIKey of (1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide?
The InChIKey is ZIAMDRHEQRSMSY-JOQOYGCGSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c21-14-9-16-13-2-1-3-15(8-13)25-19(16)17(10-14)20(24)22-18-11-23-6-4-12(18)5-7-23/h9-10,12-13,15,18H,1-8,11H2,(H,22,24)/t13-,15+,18-/m0/s1.
What are the key properties of (1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide?
(1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide has a molecular weight of 360.89 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-6-carboxamide is sourced from PubChem (CID 15171291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).