(1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol

C21H23NO2 — CID 25180674

IUPAC(1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol
SMILESOc1cccc2c1O[C@H]1CN(Cc3ccccc3)[C@H]3CCC[C@]21C3
InChIInChI=1S/C21H23NO2/c23-18-10-4-9-17-20(18)24-19-14-22(13-15-6-2-1-3-7-15)16-8-5-11-21(17,19)12-16/h1-4,6-7,9-10,16,19,23H,5,8,11-14H2/t16-,19-,21-/m0/s1
InChIKeyICZFNCKEAZWBCM-LRQRDZAKSA-N
MW321.42 g/mol
LogP3.85
Rot. Bonds2

About (1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol

(1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol (PubChem CID 25180674) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol.

Molecular Properties

Compound Name(1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol
PubChem CID25180674
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol
SMILESOc1cccc2c1O[C@H]1CN(Cc3ccccc3)[C@H]3CCC[C@]21C3
InChIInChI=1S/C21H23NO2/c23-18-10-4-9-17-20(18)24-19-14-22(13-15-6-2-1-3-7-15)16-8-5-11-21(17,19)12-16/h1-4,6-7,9-10,16,19,23H,5,8,11-14H2/t16-,19-,21-/m0/s1
InChIKeyICZFNCKEAZWBCM-LRQRDZAKSA-N
XLogP3.85
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol with MolForge

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Related Compounds

(1S,9R,12R)-13-(2-phenylethyl)-8-oxa-13-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-amine
CID 25180470
2-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 57485515
(4aS,9aR)-2-methyl-4a-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridin-8-ol
CID 46230439
(1S,9R,12R)-11-methyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-4-ol
CID 12048050
4-benzyl-2-methyl-1,4-diazabicyclo[3.2.2]nonane
CID 130838279
5-benzyl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 16638341
8-benzyl-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 91101325
1-[(1S,5R,13R,18S)-4-benzyl-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-pyridin-2-ylethanone
CID 156801189
[(3S)-2-benzyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 168976217
(1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol
CID 134834620
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride
CID 155921130
(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)methanol
CID 178002287

Frequently Asked Questions

What is the IUPAC name of (1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol?
The IUPAC name of (1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol (CID 25180674) is (1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol.
What is the SMILES notation for (1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol?
The canonical SMILES for (1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol is Oc1cccc2c1O[C@H]1CN(Cc3ccccc3)[C@H]3CCC[C@]21C3.
What is the InChIKey of (1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol?
The InChIKey is ICZFNCKEAZWBCM-LRQRDZAKSA-N. The full InChI is InChI=1S/C21H23NO2/c23-18-10-4-9-17-20(18)24-19-14-22(13-15-6-2-1-3-7-15)16-8-5-11-21(17,19)12-16/h1-4,6-7,9-10,16,19,23H,5,8,11-14H2/t16-,19-,21-/m0/s1.
What are the key properties of (1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol?
(1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol has a molecular weight of 321.42 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12S)-11-benzyl-8-oxa-11-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2(7),3,5-trien-6-ol is sourced from PubChem (CID 25180674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).