19-ethyl-19-hydroxy-14-methylidene-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-18-one

C21H18N2O3 — CID 145499267

IUPAC19-ethyl-19-hydroxy-14-methylidene-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-18-one
SMILESC=C1C2=C(C=C3c4nc5ccccc5cc4CN13)C(O)(CC)C(=O)OC2
InChIInChI=1S/C21H18N2O3/c1-3-21(25)16-9-18-19-14(8-13-6-4-5-7-17(13)22-19)10-23(18)12(2)15(16)11-26-20(21)24/h4-9,25H,2-3,10-11H2,1H3
InChIKeyDUVJXZGGXSJEGD-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.91
Rot. Bonds1

About 19-ethyl-19-hydroxy-14-methylidene-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-18-one

19-ethyl-19-hydroxy-14-methylidene-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-18-one (PubChem CID 145499267) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 19-ethyl-19-hydroxy-14-methylidene-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-18-one.

Molecular Properties

Compound Name19-ethyl-19-hydroxy-14-methylidene-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-18-one
PubChem CID145499267
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name19-ethyl-19-hydroxy-14-methylidene-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-18-one
SMILESC=C1C2=C(C=C3c4nc5ccccc5cc4CN13)C(O)(CC)C(=O)OC2
InChIInChI=1S/C21H18N2O3/c1-3-21(25)16-9-18-19-14(8-13-6-4-5-7-17(13)22-19)10-23(18)12(2)15(16)11-26-20(21)24/h4-9,25H,2-3,10-11H2,1H3
InChIKeyDUVJXZGGXSJEGD-UHFFFAOYSA-N
XLogP2.91
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 19-ethyl-19-hydroxy-14-methylidene-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-18-one with MolForge

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Related Compounds

(19S)-21-chloro-19-ethyl-19-hydroxy-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 6711820
(19S)-19-ethyl-19-hydroxy-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;propanoic acid
CID 67096558
ethane;19-ethyl-19-hydroxy-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;sulfanol
CID 143616490
19-ethyl-19-hydroxy-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;2H-tetrazole
CID 174529130
15-ethyl-15-hydroxy-21-methyl-17-oxa-3,21-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19)-heptaene-16,20-dione
CID 10690008
(19R)-19-ethyl-19-(hydroxymethyl)-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 72941830
21,22-dihydroporphyrin;19-ethyl-19-hydroxy-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 175020445
(19S)-19-ethyl-19-hydroxy-10-methyl-17-oxa-3,12-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 11617479
15-ethyl-15-hydroxy-17-oxa-3,21-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19)-heptaene-16,20-dione
CID 10593822
(12S,19S)-19-ethyl-12,19-dihydroxy-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 162984739
[(19S)-19-ethyl-12,18-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] 2-hydroxyacetate
CID 126730836
(19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione
CID 144818552

Frequently Asked Questions

What is the IUPAC name of 19-ethyl-19-hydroxy-14-methylidene-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-18-one?
The IUPAC name of 19-ethyl-19-hydroxy-14-methylidene-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-18-one (CID 145499267) is 19-ethyl-19-hydroxy-14-methylidene-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-18-one.
What is the SMILES notation for 19-ethyl-19-hydroxy-14-methylidene-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-18-one?
The canonical SMILES for 19-ethyl-19-hydroxy-14-methylidene-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-18-one is C=C1C2=C(C=C3c4nc5ccccc5cc4CN13)C(O)(CC)C(=O)OC2.
What is the InChIKey of 19-ethyl-19-hydroxy-14-methylidene-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-18-one?
The InChIKey is DUVJXZGGXSJEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-3-21(25)16-9-18-19-14(8-13-6-4-5-7-17(13)22-19)10-23(18)12(2)15(16)11-26-20(21)24/h4-9,25H,2-3,10-11H2,1H3.
What are the key properties of 19-ethyl-19-hydroxy-14-methylidene-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-18-one?
19-ethyl-19-hydroxy-14-methylidene-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-18-one has a molecular weight of 346.39 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-ethyl-19-hydroxy-14-methylidene-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-18-one is sourced from PubChem (CID 145499267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).