N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide

C18H23ClN2O2 — CID 14699984

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cc(Cl)cc2c1OCCCC2
InChIInChI=1S/C18H23ClN2O2/c19-14-9-13-3-1-2-8-23-17(13)15(10-14)18(22)20-16-11-21-6-4-12(16)5-7-21/h9-10,12,16H,1-8,11H2,(H,20,22)
InChIKeyXRTUGVRTKXNIOR-UHFFFAOYSA-N
MW334.85 g/mol
LogP2.88
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (PubChem CID 14699984) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
PubChem CID14699984
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cc(Cl)cc2c1OCCCC2
InChIInChI=1S/C18H23ClN2O2/c19-14-9-13-3-1-2-8-23-17(13)15(10-14)18(22)20-16-11-21-6-4-12(16)5-7-21/h9-10,12,16H,1-8,11H2,(H,20,22)
InChIKeyXRTUGVRTKXNIOR-UHFFFAOYSA-N
XLogP2.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-2H-1,4-benzoxazine-8-carboxamide
CID 70042095
(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
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)-8-chloro-4H-pyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride
CID 70094640
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
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-chloro-8-methoxy-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
CID 70054019
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)-1,2,3,4-tetrahydropyrido[1,2-a]indole-9-carboxamide
CID 67877100

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (CID 14699984) is N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is O=C(NC1CN2CCC1CC2)c1cc(Cl)cc2c1OCCCC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The InChIKey is XRTUGVRTKXNIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c19-14-9-13-3-1-2-8-23-17(13)15(10-14)18(22)20-16-11-21-6-4-12(16)5-7-21/h9-10,12,16H,1-8,11H2,(H,20,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide has a molecular weight of 334.85 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is sourced from PubChem (CID 14699984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).