(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile

C21H15N3O4 — CID 14680465

IUPAC(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C#N)ccc3nc2-1
InChIInChI=1S/C21H15N3O4/c1-2-21(27)15-7-17-18-13(6-12-5-11(8-22)3-4-16(12)23-18)9-24(17)19(25)14(15)10-28-20(21)26/h3-7,27H,2,9-10H2,1H3/t21-/m0/s1
InChIKeyAVTDTIXTCDVJBC-NRFANRHFSA-N
MW373.37 g/mol
LogP1.95
Rot. Bonds1

About (19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile

(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile (PubChem CID 14680465) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile.

Molecular Properties

Compound Name(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile
PubChem CID14680465
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C#N)ccc3nc2-1
InChIInChI=1S/C21H15N3O4/c1-2-21(27)15-7-17-18-13(6-12-5-11(8-22)3-4-16(12)23-18)9-24(17)19(25)14(15)10-28-20(21)26/h3-7,27H,2,9-10H2,1H3/t21-/m0/s1
InChIKeyAVTDTIXTCDVJBC-NRFANRHFSA-N
XLogP1.95
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile?
The IUPAC name of (19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile (CID 14680465) is (19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile.
What is the SMILES notation for (19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile?
The canonical SMILES for (19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C#N)ccc3nc2-1.
What is the InChIKey of (19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile?
The InChIKey is AVTDTIXTCDVJBC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-2-21(27)15-7-17-18-13(6-12-5-11(8-22)3-4-16(12)23-18)9-24(17)19(25)14(15)10-28-20(21)26/h3-7,27H,2,9-10H2,1H3/t21-/m0/s1.
What are the key properties of (19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile?
(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile has a molecular weight of 373.37 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-7-carbonitrile is sourced from PubChem (CID 14680465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).