[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

C26H23N3O2 — CID 121153510

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESO=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C26H23N3O2/c30-26(29-16-22(17-29)28-13-12-18-6-4-5-9-21(18)15-28)20-10-11-24-23(14-20)25(31-27-24)19-7-2-1-3-8-19/h1-11,14,22H,12-13,15-17H2
InChIKeyAGGACNLGNJKTKT-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.38
Rot. Bonds3

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (PubChem CID 121153510) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
PubChem CID121153510
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESO=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C26H23N3O2/c30-26(29-16-22(17-29)28-13-12-18-6-4-5-9-21(18)15-28)20-10-11-24-23(14-20)25(31-27-24)19-7-2-1-3-8-19/h1-11,14,22H,12-13,15-17H2
InChIKeyAGGACNLGNJKTKT-UHFFFAOYSA-N
XLogP4.38
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(4-methylquinolin-6-yl)methanone
CID 121153452
3,4-dihydro-2H-quinolin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 7465273
(3-phenyl-2,1-benzoxazol-5-yl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121187438
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 121153337
(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90586999
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399
[4-(3,4-dichlorophenyl)phenyl]-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153401
(3-phenyl-2,1-benzoxazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30739138
2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
CID 56908568
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9450440

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (CID 121153510) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC(N2CCc3ccccc3C2)C1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The InChIKey is AGGACNLGNJKTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c30-26(29-16-22(17-29)28-13-12-18-6-4-5-9-21(18)15-28)20-10-11-24-23(14-20)25(31-27-24)19-7-2-1-3-8-19/h1-11,14,22H,12-13,15-17H2.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone has a molecular weight of 409.49 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is sourced from PubChem (CID 121153510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).