20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one

C21H19NO5 — CID 10618823

IUPAC20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one
SMILESCCn1c2c(c3cc(OC)c(OC)cc3c1=O)Cc1cc3c(cc1-2)OCO3
InChIInChI=1S/C21H19NO5/c1-4-22-20-12-7-19-18(26-10-27-19)6-11(12)5-14(20)13-8-16(24-2)17(25-3)9-15(13)21(22)23/h6-9H,4-5,10H2,1-3H3
InChIKeyBFACEJSVHKMCKX-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.34
Rot. Bonds3

About 20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one

20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one (PubChem CID 10618823) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one.

Molecular Properties

Compound Name20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one
PubChem CID10618823
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one
SMILESCCn1c2c(c3cc(OC)c(OC)cc3c1=O)Cc1cc3c(cc1-2)OCO3
InChIInChI=1S/C21H19NO5/c1-4-22-20-12-7-19-18(26-10-27-19)6-11(12)5-14(20)13-8-16(24-2)17(25-3)9-15(13)21(22)23/h6-9H,4-5,10H2,1-3H3
InChIKeyBFACEJSVHKMCKX-UHFFFAOYSA-N
XLogP3.34
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one with MolForge

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Related Compounds

(11E)-15,16-dimethoxy-20-methyl-11-propylidene-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one
CID 58747642
5-ethyl-2,3,8,9-tetramethoxyphenanthridin-6-one
CID 10405159
20-(4-hydroxycyclohexyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 155806071
20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 45027849
21-ethyl-16-methoxy-20-oxo-5,7-dioxa-11,12,21-triazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene-17-carbaldehyde
CID 88972400
20-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 11260161
3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one
CID 53497030
17,18-dimethoxy-5,7,11-trioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15,17,19-heptaen-14-one
CID 102133291
20-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 172915109
15,16-dimethoxy-20-[(3R)-oxolan-3-yl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 155810361
16,17-dimethoxy-21-[2-(4-methylpiperazin-1-yl)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 22139509
15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 86765191

Frequently Asked Questions

What is the IUPAC name of 20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one?
The IUPAC name of 20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one (CID 10618823) is 20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one.
What is the SMILES notation for 20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one?
The canonical SMILES for 20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one is CCn1c2c(c3cc(OC)c(OC)cc3c1=O)Cc1cc3c(cc1-2)OCO3.
What is the InChIKey of 20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one?
The InChIKey is BFACEJSVHKMCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-4-22-20-12-7-19-18(26-10-27-19)6-11(12)5-14(20)13-8-16(24-2)17(25-3)9-15(13)21(22)23/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one?
20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one has a molecular weight of 365.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-ethyl-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one is sourced from PubChem (CID 10618823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).