(13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene

C23H23NO3 — CID 11057528

IUPAC(13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
SMILESCOC[C@@H](c1ccccc1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21
InChIInChI=1S/C23H23NO3/c1-25-15-20(17-8-3-2-4-9-17)24-23-18(14-27-24)13-26-21-12-11-16-7-5-6-10-19(16)22(21)23/h2-12,18,20,23H,13-15H2,1H3/t18-,20-,23+/m0/s1
InChIKeyAPTNAUBJXVLSPX-GREBRCKQSA-N
MW361.44 g/mol
LogP4.52
Rot. Bonds4

About (13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene

(13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene (PubChem CID 11057528) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene.

Molecular Properties

Compound Name(13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
PubChem CID11057528
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
SMILESCOC[C@@H](c1ccccc1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21
InChIInChI=1S/C23H23NO3/c1-25-15-20(17-8-3-2-4-9-17)24-23-18(14-27-24)13-26-21-12-11-16-7-5-6-10-19(16)22(21)23/h2-12,18,20,23H,13-15H2,1H3/t18-,20-,23+/m0/s1
InChIKeyAPTNAUBJXVLSPX-GREBRCKQSA-N
XLogP4.52
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene with MolForge

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Related Compounds

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CID 2766879
(10S,13aR)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium
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3a,11c-dihydro-3H-benzo[5,6]chromeno[4,3-c]isoxazole-1(4H)-carbothioamide
CID 1486931
3a,11c-dihydro-3H-benzo[5,6]chromeno[4,3-c]isoxazole-1(4H)-carboxamide
CID 2766884
3-(3-Fluorophenoxy)-1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidine
CID 46947993
3-[4-(2-Methoxyethyl)phenoxy]-1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidine
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10S,13aR-Tylocrebrine N-oxide
CID 11165750
(13aR)-3,4,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 11233824
(10S,13aS)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium
CID 11407208
N-[(methoxyamino)methylene]-3a,11c-dihydro-3H-benzo[5,6]chromeno[4,3-c]isoxazole-1(4H)-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene?
The IUPAC name of (13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene (CID 11057528) is (13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene.
What is the SMILES notation for (13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene?
The canonical SMILES for (13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene is COC[C@@H](c1ccccc1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21.
What is the InChIKey of (13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene?
The InChIKey is APTNAUBJXVLSPX-GREBRCKQSA-N. The full InChI is InChI=1S/C23H23NO3/c1-25-15-20(17-8-3-2-4-9-17)24-23-18(14-27-24)13-26-21-12-11-16-7-5-6-10-19(16)22(21)23/h2-12,18,20,23H,13-15H2,1H3/t18-,20-,23+/m0/s1.
What are the key properties of (13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene?
(13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene has a molecular weight of 361.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17R)-16-[(1R)-2-methoxy-1-phenylethyl]-11,15-dioxa-16-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene is sourced from PubChem (CID 11057528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).