5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one

C18H23N3O2 — CID 56930346

IUPAC5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one
SMILESCOc1cccc(C2=NCC3(CN4CCC3CC4)NC(=O)C2)c1
InChIInChI=1S/C18H23N3O2/c1-23-15-4-2-3-13(9-15)16-10-17(22)20-18(11-19-16)12-21-7-5-14(18)6-8-21/h2-4,9,14H,5-8,10-12H2,1H3,(H,20,22)
InChIKeyCTYDDAZQQQDQKL-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.47
Rot. Bonds2

About 5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one

5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one (PubChem CID 56930346) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one.

Molecular Properties

Compound Name5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one
PubChem CID56930346
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one
SMILESCOc1cccc(C2=NCC3(CN4CCC3CC4)NC(=O)C2)c1
InChIInChI=1S/C18H23N3O2/c1-23-15-4-2-3-13(9-15)16-10-17(22)20-18(11-19-16)12-21-7-5-14(18)6-8-21/h2-4,9,14H,5-8,10-12H2,1H3,(H,20,22)
InChIKeyCTYDDAZQQQDQKL-UHFFFAOYSA-N
XLogP1.47
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one with MolForge

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Related Compounds

3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 12938005
6'-imino-1'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,4'-piperidine]-2'-one
CID 143693037
4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22224730
2-amino-5-cyclopropyl-5-[3-(3-methoxyphenyl)phenyl]-3-methylimidazol-4-one
CID 59262421
2-(spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-ylamino)-4H-[1,3]thiazolo[5,4-b]pyridin-5-one
CID 72709421
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
4-(3-methoxyphenyl)piperazine-2,6-dione
CID 63788375
4-[5-(3-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
CID 69320293
5-amino-2-(3-methoxyphenyl)-1H-pyrimidine-4,6-dione
CID 82171043
5-hydroxy-4-(3-methoxyphenyl)-5-methylpyrrolidin-2-one
CID 71170186
6-(3-methoxyphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 163249682

Frequently Asked Questions

What is the IUPAC name of 5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one?
The IUPAC name of 5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one (CID 56930346) is 5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one.
What is the SMILES notation for 5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one?
The canonical SMILES for 5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one is COc1cccc(C2=NCC3(CN4CCC3CC4)NC(=O)C2)c1.
What is the InChIKey of 5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one?
The InChIKey is CTYDDAZQQQDQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-23-15-4-2-3-13(9-15)16-10-17(22)20-18(11-19-16)12-21-7-5-14(18)6-8-21/h2-4,9,14H,5-8,10-12H2,1H3,(H,20,22).
What are the key properties of 5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one?
5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one has a molecular weight of 313.40 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(3-methoxyphenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3,6-dihydro-1H-1,4-diazepine]-7'-one is sourced from PubChem (CID 56930346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).