14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione

C22H17NO5 — CID 21156136

IUPAC14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione
SMILESCOc1ccc2oc3ccc4c(=O)n(CC(C)O)c(=O)c5ccc(c2c1)c3c45
InChIInChI=1S/C22H17NO5/c1-11(24)10-23-21(25)14-5-4-13-16-9-12(27-2)3-7-17(16)28-18-8-6-15(22(23)26)19(14)20(13)18/h3-9,11,24H,10H2,1-2H3
InChIKeyWAFXHZYMBOUWSM-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.24
Rot. Bonds3

About 14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione

14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione (PubChem CID 21156136) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is 14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione.

Molecular Properties

Compound Name14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione
PubChem CID21156136
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione
SMILESCOc1ccc2oc3ccc4c(=O)n(CC(C)O)c(=O)c5ccc(c2c1)c3c45
InChIInChI=1S/C22H17NO5/c1-11(24)10-23-21(25)14-5-4-13-16-9-12(27-2)3-7-17(16)28-18-8-6-15(22(23)26)19(14)20(13)18/h3-9,11,24H,10H2,1-2H3
InChIKeyWAFXHZYMBOUWSM-UHFFFAOYSA-N
XLogP3.24
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione?
The IUPAC name of 14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione (CID 21156136) is 14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione.
What is the SMILES notation for 14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione?
The canonical SMILES for 14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione is COc1ccc2oc3ccc4c(=O)n(CC(C)O)c(=O)c5ccc(c2c1)c3c45.
What is the InChIKey of 14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione?
The InChIKey is WAFXHZYMBOUWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c1-11(24)10-23-21(25)14-5-4-13-16-9-12(27-2)3-7-17(16)28-18-8-6-15(22(23)26)19(14)20(13)18/h3-9,11,24H,10H2,1-2H3.
What are the key properties of 14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione?
14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione has a molecular weight of 375.38 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-hydroxypropyl)-4-methoxy-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione is sourced from PubChem (CID 21156136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).