(16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione

C23H13NO3 — CID 135411682

IUPAC(16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione
SMILESO=c1nc2cccc3c2=c(/c1=C(\O)c1ccccc1)c1ccccc1c3=O
InChIInChI=1S/C23H13NO3/c25-21(13-7-2-1-3-8-13)20-19-14-9-4-5-10-15(14)22(26)16-11-6-12-17(18(16)19)24-23(20)27/h1-12,25H/b21-20+
InChIKeyXUARIJGSPQEERH-QZQOTICOSA-N
MW351.36 g/mol
LogP2.70
Rot. Bonds1

About (16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione

(16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione (PubChem CID 135411682) has the molecular formula C23H13NO3 and a molecular weight of 351.36 g/mol. Its IUPAC name is (16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione.

Molecular Properties

Compound Name(16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione
PubChem CID135411682
Molecular FormulaC23H13NO3
Molecular Weight351.36 g/mol
Exact Mass351.09
IUPAC Name(16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione
SMILESO=c1nc2cccc3c2=c(/c1=C(\O)c1ccccc1)c1ccccc1c3=O
InChIInChI=1S/C23H13NO3/c25-21(13-7-2-1-3-8-13)20-19-14-9-4-5-10-15(14)22(26)16-11-6-12-17(18(16)19)24-23(20)27/h1-12,25H/b21-20+
InChIKeyXUARIJGSPQEERH-QZQOTICOSA-N
XLogP2.70
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione with MolForge

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Related Compounds

1-Acetyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 135423664
2-[1-(cyclohexylamino)ethylidene]-1H-indene-1,3(2H)-dione
CID 135441997
2-(1-{[2-(4-fluorophenyl)ethyl]amino}ethylidene)-1H-indene-1,3(2H)-dione
CID 135447512
2-{1-[(4-fluorobenzyl)amino]ethylidene}-1H-indene-1,3(2H)-dione
CID 135411555
1-Acetyl-4-methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 135477211
2-(3,4-Dihydroisoquinolin-1-yl) benzoic acid
CID 71518066
16-[Hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione
CID 1040298
16-(1-Hydroxyethylidene)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione
CID 1587695
2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid
CID 91280852
1-(2-Carboxyphenyl)-3,4-dihydroisoquinoline hydrochloride
CID 129867986
4-Benzoyl-5-phenyl-1H-pyrrole-2,3-dione
CID 137171131
4,5-Dibenzoyl-1h-pyrrole-2,3-dione
CID 138455303

Frequently Asked Questions

What is the IUPAC name of (16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione?
The IUPAC name of (16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione (CID 135411682) is (16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione.
What is the SMILES notation for (16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione?
The canonical SMILES for (16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione is O=c1nc2cccc3c2=c(/c1=C(\O)c1ccccc1)c1ccccc1c3=O.
What is the InChIKey of (16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione?
The InChIKey is XUARIJGSPQEERH-QZQOTICOSA-N. The full InChI is InChI=1S/C23H13NO3/c25-21(13-7-2-1-3-8-13)20-19-14-9-4-5-10-15(14)22(26)16-11-6-12-17(18(16)19)24-23(20)27/h1-12,25H/b21-20+.
What are the key properties of (16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione?
(16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione has a molecular weight of 351.36 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-16-[hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione is sourced from PubChem (CID 135411682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).