(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione

C20H20N2O4 — CID 142164473

IUPAC(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCC2C(=O)N3CC4=CC5C=CC=CC5N=C4C3=CC21
InChIInChI=1S/C20H20N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,11,13-15,25H,2,9-10H2,1H3/t11?,13?,14?,15?,20-/m0/s1
InChIKeyNBHHVOIKPOFTAV-UJXUHDAQSA-N
MW352.39 g/mol
LogP1.15
Rot. Bonds1

About (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione

(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione (PubChem CID 142164473) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione
PubChem CID142164473
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCC2C(=O)N3CC4=CC5C=CC=CC5N=C4C3=CC21
InChIInChI=1S/C20H20N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,11,13-15,25H,2,9-10H2,1H3/t11?,13?,14?,15?,20-/m0/s1
InChIKeyNBHHVOIKPOFTAV-UJXUHDAQSA-N
XLogP1.15
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione?
The IUPAC name of (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione (CID 142164473) is (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione.
What is the SMILES notation for (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione?
The canonical SMILES for (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione is CC[C@@]1(O)C(=O)OCC2C(=O)N3CC4=CC5C=CC=CC5N=C4C3=CC21.
What is the InChIKey of (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione?
The InChIKey is NBHHVOIKPOFTAV-UJXUHDAQSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,11,13-15,25H,2,9-10H2,1H3/t11?,13?,14?,15?,20-/m0/s1.
What are the key properties of (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione?
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione has a molecular weight of 352.39 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,5,7,10-pentaene-14,18-dione is sourced from PubChem (CID 142164473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).