16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene

C26H23F2NO4 — CID 164611088

IUPAC16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
SMILESCOc1ccc2c(c1OCc1cc(F)ccc1F)CN1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C26H23F2NO4/c1-30-23-5-2-15-9-22-19-11-25-24(32-14-33-25)10-16(19)6-7-29(22)12-20(15)26(23)31-13-17-8-18(27)3-4-21(17)28/h2-5,8,10-11,22H,6-7,9,12-14H2,1H3
InChIKeyOOVPUGZHBPLEHI-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.94
Rot. Bonds4

About 16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene

16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene (PubChem CID 164611088) has the molecular formula C26H23F2NO4 and a molecular weight of 451.47 g/mol. Its IUPAC name is 16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene.

Molecular Properties

Compound Name16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
PubChem CID164611088
Molecular FormulaC26H23F2NO4
Molecular Weight451.47 g/mol
Exact Mass451.16
IUPAC Name16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
SMILESCOc1ccc2c(c1OCc1cc(F)ccc1F)CN1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C26H23F2NO4/c1-30-23-5-2-15-9-22-19-11-25-24(32-14-33-25)10-16(19)6-7-29(22)12-20(15)26(23)31-13-17-8-18(27)3-4-21(17)28/h2-5,8,10-11,22H,6-7,9,12-14H2,1H3
InChIKeyOOVPUGZHBPLEHI-UHFFFAOYSA-N
XLogP4.94
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene with MolForge

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Related Compounds

2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 86579828
6-[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy]-5-methylpyridin-3-amine
CID 46834581
(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) hexanoate
CID 71508817
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 139600560
(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) N-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]carbamate
CID 156719378
(1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 11279643
2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731855
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
(13aS)-2,3,10-trimethoxy-9-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 139343003
propan-2-yl (2S)-2-[[(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324157
2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 175731940
17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
CID 144739992

Frequently Asked Questions

What is the IUPAC name of 16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
The IUPAC name of 16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene (CID 164611088) is 16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene.
What is the SMILES notation for 16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
The canonical SMILES for 16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene is COc1ccc2c(c1OCc1cc(F)ccc1F)CN1CCc3cc4c(cc3C1C2)OCO4.
What is the InChIKey of 16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
The InChIKey is OOVPUGZHBPLEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO4/c1-30-23-5-2-15-9-22-19-11-25-24(32-14-33-25)10-16(19)6-7-29(22)12-20(15)26(23)31-13-17-8-18(27)3-4-21(17)28/h2-5,8,10-11,22H,6-7,9,12-14H2,1H3.
What are the key properties of 16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene has a molecular weight of 451.47 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(2,5-difluorophenyl)methoxy]-17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene is sourced from PubChem (CID 164611088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).