20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene

C19H23NO3 — CID 102115609

IUPAC20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene
SMILESCOC1C=CC2CCN3CCCc4cc5c(cc4C23C1)OCO5
InChIInChI=1S/C19H23NO3/c1-21-15-5-4-14-6-8-20-7-2-3-13-9-17-18(23-12-22-17)10-16(13)19(14,20)11-15/h4-5,9-10,14-15H,2-3,6-8,11-12H2,1H3
InChIKeyPMBXAKHNZRLXJE-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.85
Rot. Bonds1

About 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene

20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene (PubChem CID 102115609) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene.

Molecular Properties

Compound Name20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene
PubChem CID102115609
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene
SMILESCOC1C=CC2CCN3CCCc4cc5c(cc4C23C1)OCO5
InChIInChI=1S/C19H23NO3/c1-21-15-5-4-14-6-8-20-7-2-3-13-9-17-18(23-12-22-17)10-16(13)19(14,20)11-15/h4-5,9-10,14-15H,2-3,6-8,11-12H2,1H3
InChIKeyPMBXAKHNZRLXJE-UHFFFAOYSA-N
XLogP2.85
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene
CID 162952605
(1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride
CID 138397835
4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene
CID 5317075
(1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene
CID 102318517
(1R,19R)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaen-19-ol
CID 102151805
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 102125341
(1R,13S,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 22295540
(1S,16S)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 10957069
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-19-ol
CID 22210603
12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one
CID 11278019
17-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene
CID 625513
(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 11748617

Frequently Asked Questions

What is the IUPAC name of 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene?
The IUPAC name of 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene (CID 102115609) is 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene.
What is the SMILES notation for 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene?
The canonical SMILES for 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene is COC1C=CC2CCN3CCCc4cc5c(cc4C23C1)OCO5.
What is the InChIKey of 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene?
The InChIKey is PMBXAKHNZRLXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-21-15-5-4-14-6-8-20-7-2-3-13-9-17-18(23-12-22-17)10-16(13)19(14,20)11-15/h4-5,9-10,14-15H,2-3,6-8,11-12H2,1H3.
What are the key properties of 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene?
20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene has a molecular weight of 313.40 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene is sourced from PubChem (CID 102115609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).