3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione

C17H15NO4 — CID 2732336

IUPAC3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione
SMILESCc1ccc2c(c1)C(=O)OC1(O)C3C4C=CC(C4)C3C(=O)N21
InChIInChI=1S/C17H15NO4/c1-8-2-5-12-11(6-8)16(20)22-17(21)14-10-4-3-9(7-10)13(14)15(19)18(12)17/h2-6,9-10,13-14,21H,7H2,1H3
InChIKeyOOGYFYHGVBXWLB-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.60
Rot. Bonds

About 3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione

3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione (PubChem CID 2732336) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione.

Molecular Properties

Compound Name3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione
PubChem CID2732336
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione
SMILESCc1ccc2c(c1)C(=O)OC1(O)C3C4C=CC(C4)C3C(=O)N21
InChIInChI=1S/C17H15NO4/c1-8-2-5-12-11(6-8)16(20)22-17(21)14-10-4-3-9(7-10)13(14)15(19)18(12)17/h2-6,9-10,13-14,21H,7H2,1H3
InChIKeyOOGYFYHGVBXWLB-UHFFFAOYSA-N
XLogP1.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione with MolForge

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Related Compounds

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CID 98048452
(1S,2S,6R,7R)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 812183
4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3108981
4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3844362
(1R,2S,6S,7S)-4-(2-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11890730
(1S,2S,3S,10R,11R)-3-(4-methylphenyl)-4-oxa-8-azatetracyclo[9.2.1.02,10.03,8]tetradec-12-en-9-one
CID 12014357
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(1R,2R,6S,7S)-4-(2-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2177179
N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide
CID 23306320
(1R,2R,6R,7R)-4-(4-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98416342

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione?
The IUPAC name of 3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione (CID 2732336) is 3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione.
What is the SMILES notation for 3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione?
The canonical SMILES for 3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione is Cc1ccc2c(c1)C(=O)OC1(O)C3C4C=CC(C4)C3C(=O)N21.
What is the InChIKey of 3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione?
The InChIKey is OOGYFYHGVBXWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-8-2-5-12-11(6-8)16(20)22-17(21)14-10-4-3-9(7-10)13(14)15(19)18(12)17/h2-6,9-10,13-14,21H,7H2,1H3.
What are the key properties of 3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione?
3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione has a molecular weight of 297.31 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-8-methyl-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-6(11),7,9,16-tetraene-5,13-dione is sourced from PubChem (CID 2732336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).