[6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone

C23H26N2O3 — CID 156560968

IUPAC[6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
SMILESCCc1ccc(N2C3CC2CN(C(=O)c2ccc(C4(O)COC4)cc2)C3)cc1
InChIInChI=1S/C23H26N2O3/c1-2-16-3-9-19(10-4-16)25-20-11-21(25)13-24(12-20)22(26)17-5-7-18(8-6-17)23(27)14-28-15-23/h3-10,20-21,27H,2,11-15H2,1H3
InChIKeyNWNSFOKGMXFXBH-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.57
Rot. Bonds4

About [6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone

[6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone (PubChem CID 156560968) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is [6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
PubChem CID156560968
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
SMILESCCc1ccc(N2C3CC2CN(C(=O)c2ccc(C4(O)COC4)cc2)C3)cc1
InChIInChI=1S/C23H26N2O3/c1-2-16-3-9-19(10-4-16)25-20-11-21(25)13-24(12-20)22(26)17-5-7-18(8-6-17)23(27)14-28-15-23/h3-10,20-21,27H,2,11-15H2,1H3
InChIKeyNWNSFOKGMXFXBH-UHFFFAOYSA-N
XLogP2.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone with MolForge

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Related Compounds

[4-(3-hydroxyoxetan-3-yl)phenyl]-[6-[4-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methanone
CID 156537893
(4-benzylpiperidin-1-yl)-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164898776
2-[1-(4-ethylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681101
(3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone
CID 121200689
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 167117214
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone
CID 43596222
[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-ethylphenyl)methanone
CID 121451763
(4-ethylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778923
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(4-ethylphenyl)methanone
CID 74881662
(4-ethylphenyl)-[(5S,6S)-6-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 110159527
(3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 97362617
1-[2-(4-ethylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 144801834

Frequently Asked Questions

What is the IUPAC name of [6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone?
The IUPAC name of [6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone (CID 156560968) is [6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone.
What is the SMILES notation for [6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone?
The canonical SMILES for [6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone is CCc1ccc(N2C3CC2CN(C(=O)c2ccc(C4(O)COC4)cc2)C3)cc1.
What is the InChIKey of [6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone?
The InChIKey is NWNSFOKGMXFXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-2-16-3-9-19(10-4-16)25-20-11-21(25)13-24(12-20)22(26)17-5-7-18(8-6-17)23(27)14-28-15-23/h3-10,20-21,27H,2,11-15H2,1H3.
What are the key properties of [6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone?
[6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone has a molecular weight of 378.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone is sourced from PubChem (CID 156560968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).