(1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane

C22H23NO5 — CID 10981805

IUPAC(1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane
SMILESc1ccc(CN2O[C@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@H]4OC[C@@H]2[C@@H]34)cc1
InChIInChI=1S/C22H23NO5/c1-3-7-14(8-4-1)11-23-16-12-24-20-18(16)22(28-23)26-17-13-25-21(27-19(17)20)15-9-5-2-6-10-15/h1-10,16-22H,11-13H2/t16-,17-,18-,19-,20+,21-,22-/m1/s1
InChIKeyMCLUJVNJOHGPGX-RAKJYYOCSA-N
MW381.43 g/mol
LogP2.66
Rot. Bonds3

About (1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane

(1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane (PubChem CID 10981805) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane.

Molecular Properties

Compound Name(1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane
PubChem CID10981805
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane
SMILESc1ccc(CN2O[C@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@H]4OC[C@@H]2[C@@H]34)cc1
InChIInChI=1S/C22H23NO5/c1-3-7-14(8-4-1)11-23-16-12-24-20-18(16)22(28-23)26-17-13-25-21(27-19(17)20)15-9-5-2-6-10-15/h1-10,16-22H,11-13H2/t16-,17-,18-,19-,20+,21-,22-/m1/s1
InChIKeyMCLUJVNJOHGPGX-RAKJYYOCSA-N
XLogP2.66
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane with MolForge

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Related Compounds

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CID 10579013
(1R,2R,3S,8R,10R,11S,12R)-3-[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
CID 10626933
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 25209237
(1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane
CID 101369194
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CID 102300155
(2S,4R,6S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-phenyl-7-oxa-1-azabicyclo[2.2.1]heptane
CID 102454936
(5S,6'R)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
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N-[[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine
CID 134851520
(1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane
CID 134881896
(1R,2R,3S,7S,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol
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(1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane
CID 102033886

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane?
The IUPAC name of (1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane (CID 10981805) is (1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane.
What is the SMILES notation for (1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane?
The canonical SMILES for (1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane is c1ccc(CN2O[C@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@H]4OC[C@@H]2[C@@H]34)cc1.
What is the InChIKey of (1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane?
The InChIKey is MCLUJVNJOHGPGX-RAKJYYOCSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-7-14(8-4-1)11-23-16-12-24-20-18(16)22(28-23)26-17-13-25-21(27-19(17)20)15-9-5-2-6-10-15/h1-10,16-22H,11-13H2/t16-,17-,18-,19-,20+,21-,22-/m1/s1.
What are the key properties of (1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane?
(1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane has a molecular weight of 381.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7R,9R,12S,15R)-11-benzyl-4-phenyl-3,5,8,10,14-pentaoxa-11-azatetracyclo[7.5.1.02,7.012,15]pentadecane is sourced from PubChem (CID 10981805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).