(1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione

C16H16N2O2 — CID 94035015

IUPAC(1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
SMILESCC1C(=O)N2[C@H]3C=C[C@@H](N2C1=O)[C@@]12C=C[C@@]31CC=CC2
InChIInChI=1S/C16H16N2O2/c1-10-13(19)17-11-4-5-12(18(17)14(10)20)16-7-3-2-6-15(11,16)8-9-16/h2-5,8-12H,6-7H2,1H3/t10?,11-,12+,15-,16+
InChIKeyZUQFEDJMKOQRPE-UGTXJPTRSA-N
MW268.32 g/mol
LogP1.42
Rot. Bonds

About (1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione

(1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione (PubChem CID 94035015) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione.

Molecular Properties

Compound Name(1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
PubChem CID94035015
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
SMILESCC1C(=O)N2[C@H]3C=C[C@@H](N2C1=O)[C@@]12C=C[C@@]31CC=CC2
InChIInChI=1S/C16H16N2O2/c1-10-13(19)17-11-4-5-12(18(17)14(10)20)16-7-3-2-6-15(11,16)8-9-16/h2-5,8-12H,6-7H2,1H3/t10?,11-,12+,15-,16+
InChIKeyZUQFEDJMKOQRPE-UGTXJPTRSA-N
XLogP1.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione with MolForge

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Related Compounds

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CID 124923402
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CID 11380676
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(3R,9aS)-3-methyl-3,6,9,9a-tetrahydroquinolizin-4-one
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5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione
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4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22405986
(3aR,7aS)-2-[2-[(3aR,7aR)-7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl]ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6958945

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
The IUPAC name of (1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione (CID 94035015) is (1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione.
What is the SMILES notation for (1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
The canonical SMILES for (1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione is CC1C(=O)N2[C@H]3C=C[C@@H](N2C1=O)[C@@]12C=C[C@@]31CC=CC2.
What is the InChIKey of (1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
The InChIKey is ZUQFEDJMKOQRPE-UGTXJPTRSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-10-13(19)17-11-4-5-12(18(17)14(10)20)16-7-3-2-6-15(11,16)8-9-16/h2-5,8-12H,6-7H2,1H3/t10?,11-,12+,15-,16+.
What are the key properties of (1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
(1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione has a molecular weight of 268.32 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-11-methyl-9,13-diazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione is sourced from PubChem (CID 94035015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).