5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione

C21H17NO3 — CID 134833093

IUPAC5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione
SMILESCCC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3cc2-1
InChIInChI=1S/C21H17NO3/c1-2-15-17-9-19-16-8-13-6-4-3-5-12(13)7-14(16)10-22(19)20(23)18(17)11-25-21(15)24/h3-9,15H,2,10-11H2,1H3
InChIKeyPFTBQOOAYBNHPE-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.58
Rot. Bonds1

About 5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione

5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione (PubChem CID 134833093) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione.

Molecular Properties

Compound Name5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione
PubChem CID134833093
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione
SMILESCCC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3cc2-1
InChIInChI=1S/C21H17NO3/c1-2-15-17-9-19-16-8-13-6-4-3-5-12(13)7-14(16)10-22(19)20(23)18(17)11-25-21(15)24/h3-9,15H,2,10-11H2,1H3
InChIKeyPFTBQOOAYBNHPE-UHFFFAOYSA-N
XLogP3.58
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione with MolForge

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Related Compounds

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrimidin-2-one;ethane;19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 145418840
(19R)-7-[tert-butyl(diphenyl)silyl]oxy-10,19-diethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 167423937
(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) propanoate
CID 166810931
(19R)-10,19-diethyl-7-propan-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 145214323
19-nitroso-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 174245560
10-ethyl-19-(methylamino)-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 177180533
(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane
CID 144515879
[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11249380
(19S)-19-(2-amino-1-hydroxypropoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 59988041
2-[(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]acetohydrazide
CID 163276318
(19S)-19-cyclopropyl-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 145418842
10-ethyl-18-fluoro-19,23-dimethyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 178152592

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione?
The IUPAC name of 5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione (CID 134833093) is 5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione.
What is the SMILES notation for 5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione?
The canonical SMILES for 5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione is CCC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3cc2-1.
What is the InChIKey of 5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione?
The InChIKey is PFTBQOOAYBNHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-2-15-17-9-19-16-8-13-6-4-3-5-12(13)7-14(16)10-22(19)20(23)18(17)11-25-21(15)24/h3-9,15H,2,10-11H2,1H3.
What are the key properties of 5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione?
5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione has a molecular weight of 331.37 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaene-6,10-dione is sourced from PubChem (CID 134833093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).