(19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione

C17H11N3O5 — CID 163915061

IUPAC(19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione
SMILESO=C1OCc2c(cc3n(c2=O)Cc2cc4c(=O)[nH]ccc4nc2-3)[C@@H]1O
InChIInChI=1S/C17H11N3O5/c21-14-8-4-12-13-7(3-9-11(19-13)1-2-18-15(9)22)5-20(12)16(23)10(8)6-25-17(14)24/h1-4,14,21H,5-6H2,(H,18,22)/t14-/m0/s1
InChIKeyQVMRRMOURKGIHB-AWEZNQCLSA-N
MW337.29 g/mol
LogP0.20
Rot. Bonds

About (19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione

(19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione (PubChem CID 163915061) has the molecular formula C17H11N3O5 and a molecular weight of 337.29 g/mol. Its IUPAC name is (19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione.

Molecular Properties

Compound Name(19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione
PubChem CID163915061
Molecular FormulaC17H11N3O5
Molecular Weight337.29 g/mol
Exact Mass337.07
IUPAC Name(19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione
SMILESO=C1OCc2c(cc3n(c2=O)Cc2cc4c(=O)[nH]ccc4nc2-3)[C@@H]1O
InChIInChI=1S/C17H11N3O5/c21-14-8-4-12-13-7(3-9-11(19-13)1-2-18-15(9)22)5-20(12)16(23)10(8)6-25-17(14)24/h1-4,14,21H,5-6H2,(H,18,22)/t14-/m0/s1
InChIKeyQVMRRMOURKGIHB-AWEZNQCLSA-N
XLogP0.20
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione with MolForge

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Related Compounds

19-hydroxy-8-methyl-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 143551410
7-bromo-19-hydroxy-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-14,18-dione
CID 171092240
7-bromo-19-hydroxy-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-14,18-dione;ethane
CID 171092239
6-fluoro-19-hydroxy-8-methyl-7-methylsulfanyl-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 156842019
ethane;19-hydroxy-7,8-dimethyl-6-(trifluoromethyl)-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 156842110
8-bromo-6-fluoro-19-hydroxy-7-methyl-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;ethane
CID 156842170
19-hydroxy-10-(1H-pyrazol-5-yl)-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 170287822
7-chloro-10-ethyl-19-hydroxy-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 144894516
10-(4-aminophenyl)-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 170275349
ethane;7-ethoxy-10-ethyl-19-hydroxy-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 178093851
(19S)-19-hydroxy-10-[(E)-3-hydroxyprop-1-enyl]-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 170276751
7,19-dihydroxy-8-[[4-[6-(N-methylanilino)hexyl]piperazin-1-yl]methyl]-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 176554610

Frequently Asked Questions

What is the IUPAC name of (19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione?
The IUPAC name of (19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione (CID 163915061) is (19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione.
What is the SMILES notation for (19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione?
The canonical SMILES for (19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione is O=C1OCc2c(cc3n(c2=O)Cc2cc4c(=O)[nH]ccc4nc2-3)[C@@H]1O.
What is the InChIKey of (19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione?
The InChIKey is QVMRRMOURKGIHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H11N3O5/c21-14-8-4-12-13-7(3-9-11(19-13)1-2-18-15(9)22)5-20(12)16(23)10(8)6-25-17(14)24/h1-4,14,21H,5-6H2,(H,18,22)/t14-/m0/s1.
What are the key properties of (19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione?
(19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione has a molecular weight of 337.29 g/mol, XLogP of 0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-hydroxy-17-oxa-3,7,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,10,15(20)-hexaene-8,14,18-trione is sourced from PubChem (CID 163915061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).