(11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one

C18H13N3O3 — CID 162817796

IUPAC(11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
SMILESO=c1c2ccccc2nc2n1C[C@@H](O)c1c-2[nH]c2cccc(O)c12
InChIInChI=1S/C18H13N3O3/c22-12-7-3-6-11-14(12)15-13(23)8-21-17(16(15)19-11)20-10-5-2-1-4-9(10)18(21)24/h1-7,13,19,22-23H,8H2/t13-/m1/s1
InChIKeyKNCUCEUPJILQBH-CYBMUJFWSA-N
MW319.32 g/mol
LogP2.30
Rot. Bonds

About (11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one

(11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one (PubChem CID 162817796) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is (11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one.

Molecular Properties

Compound Name(11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
PubChem CID162817796
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name(11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
SMILESO=c1c2ccccc2nc2n1C[C@@H](O)c1c-2[nH]c2cccc(O)c12
InChIInChI=1S/C18H13N3O3/c22-12-7-3-6-11-14(12)15-13(23)8-21-17(16(15)19-11)20-10-5-2-1-4-9(10)18(21)24/h1-7,13,19,22-23H,8H2/t13-/m1/s1
InChIKeyKNCUCEUPJILQBH-CYBMUJFWSA-N
XLogP2.30
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one with MolForge

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Related Compounds

6-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 136734737
(3R)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 776133
3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 13435123
8,9-dihydro-7H-pyrido[2,1-b]quinazoline-6,11-dione
CID 11275922
3-(hydroxymethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 604015
3-(2-hydroxyethyl)-2-phenylquinazolin-4-one
CID 854542
3-[3,5-bis(4-oxo-2-phenylquinazolin-3-yl)phenyl]-2-phenylquinazolin-4-one
CID 121247436
(6Z)-6-[(4-hydroxyphenyl)hydrazinylidene]-8,9-dihydro-7H-pyrido[2,1-b]quinazolin-11-one
CID 135747058
2-(4-chlorophenyl)-3-(4-hydroxyphenyl)quinazolin-4-one
CID 23854030
2-(2-chlorophenyl)-3-(2-hydroxyphenyl)quinazolin-4-one
CID 716325
2,3-bis(4-bromophenyl)quinazolin-4-one
CID 3707353
2-methyl-3-(4-oxo-2-phenylquinazolin-3-yl)quinazolin-4-one
CID 11245968

Frequently Asked Questions

What is the IUPAC name of (11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The IUPAC name of (11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one (CID 162817796) is (11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one.
What is the SMILES notation for (11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The canonical SMILES for (11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one is O=c1c2ccccc2nc2n1C[C@@H](O)c1c-2[nH]c2cccc(O)c12.
What is the InChIKey of (11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
The InChIKey is KNCUCEUPJILQBH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H13N3O3/c22-12-7-3-6-11-14(12)15-13(23)8-21-17(16(15)19-11)20-10-5-2-1-4-9(10)18(21)24/h1-7,13,19,22-23H,8H2/t13-/m1/s1.
What are the key properties of (11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one?
(11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one has a molecular weight of 319.32 g/mol, XLogP of 2.30, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-8,11-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one is sourced from PubChem (CID 162817796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).