17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol

C28H34FNO4 — CID 144507559

IUPAC17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol
SMILESCOC1C=CC2C3Cc4ccc(O)c(O)c4C2(CCN3CC2CC2)C1.OCc1ccc(F)cc1
InChIInChI=1S/C21H27NO3.C7H7FO/c1-25-15-5-6-16-17-10-14-4-7-18(23)20(24)19(14)21(16,11-15)8-9-22(17)12-13-2-3-13;8-7-3-1-6(5-9)2-4-7/h4-7,13,15-17,23-24H,2-3,8-12H2,1H3;1-4,9H,5H2
InChIKeyOBBJCPPCRHOHOS-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.29
Rot. Bonds4

About 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol

17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol (PubChem CID 144507559) has the molecular formula C28H34FNO4 and a molecular weight of 467.58 g/mol. Its IUPAC name is 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol.

Molecular Properties

Compound Name17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol
PubChem CID144507559
Molecular FormulaC28H34FNO4
Molecular Weight467.58 g/mol
Exact Mass467.25
IUPAC Name17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol
SMILESCOC1C=CC2C3Cc4ccc(O)c(O)c4C2(CCN3CC2CC2)C1.OCc1ccc(F)cc1
InChIInChI=1S/C21H27NO3.C7H7FO/c1-25-15-5-6-16-17-10-14-4-7-18(23)20(24)19(14)21(16,11-15)8-9-22(17)12-13-2-3-13;8-7-3-1-6(5-9)2-4-7/h4-7,13,15-17,23-24H,2-3,8-12H2,1H3;1-4,9H,5H2
InChIKeyOBBJCPPCRHOHOS-UHFFFAOYSA-N
XLogP4.29
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7aR)-3-(cyclopropylmethyl)-7-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(3,5-dimethylphenyl)methanol
CID 144507569
3-hydroxy-N-[2-[4-(4-hydroxyphenyl)phenyl]ethyl]-13-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 123313329
(1R,9S)-17-(cyclopropylmethyl)-4,12-dimethoxy-3-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one;(1R,9S)-17-(cyclopropylmethyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 158914068
(1S,9R,10R,12S)-17-(cyclopropylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737781
17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,12-pentaene-3,4-diol
CID 142473821
(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46877679
(6R,7aS)-3-(cyclopropylmethyl)-6-(furan-3-ylmethoxymethyl)-7-methoxy-6-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;ethane
CID 144875271
(1S,9R,10R,12S)-17-(cyclobutylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737784
17-(cyclopropylmethyl)-4-methoxy-17-azapentacyclo[7.5.3.111,13.01,10.02,7]octadeca-2(7),3,5-trien-13-ol
CID 123163241
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
bromomethylcyclopropane;(1R,9S,10S)-17-(cyclopropylmethyl)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 158619581

Frequently Asked Questions

What is the IUPAC name of 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol?
The IUPAC name of 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol (CID 144507559) is 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol.
What is the SMILES notation for 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol?
The canonical SMILES for 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol is COC1C=CC2C3Cc4ccc(O)c(O)c4C2(CCN3CC2CC2)C1.OCc1ccc(F)cc1.
What is the InChIKey of 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol?
The InChIKey is OBBJCPPCRHOHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3.C7H7FO/c1-25-15-5-6-16-17-10-14-4-7-18(23)20(24)19(14)21(16,11-15)8-9-22(17)12-13-2-3-13;8-7-3-1-6(5-9)2-4-7/h4-7,13,15-17,23-24H,2-3,8-12H2,1H3;1-4,9H,5H2.
What are the key properties of 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol?
17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol has a molecular weight of 467.58 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(cyclopropylmethyl)-13-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,4-diol;(4-fluorophenyl)methanol is sourced from PubChem (CID 144507559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).