(1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione

C17H16N2O3 — CID 101346797

IUPAC(1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione
SMILESC=CC[C@@]12c3ccccc3C(=O)N1C[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C17H16N2O3/c1-3-8-17-12-7-5-4-6-10(12)15(21)19(17)9-11-13(17)16(22)18(2)14(11)20/h3-7,11,13H,1,8-9H2,2H3/t11-,13+,17-/m0/s1
InChIKeyMVAIJQJQRUWPHL-PPHDSNJXSA-N
MW296.33 g/mol
LogP1.16
Rot. Bonds2

About (1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione

(1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione (PubChem CID 101346797) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione.

Molecular Properties

Compound Name(1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione
PubChem CID101346797
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione
SMILESC=CC[C@@]12c3ccccc3C(=O)N1C[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C17H16N2O3/c1-3-8-17-12-7-5-4-6-10(12)15(21)19(17)9-11-13(17)16(22)18(2)14(11)20/h3-7,11,13H,1,8-9H2,2H3/t11-,13+,17-/m0/s1
InChIKeyMVAIJQJQRUWPHL-PPHDSNJXSA-N
XLogP1.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3S)-1-methyl-3-[(3S)-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-3-prop-2-enylindol-2-one
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methyl (3S,9bR)-5-oxo-9b-prop-2-enyl-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-3-carboxylate
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1,8,11-trimethyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
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1,9b-dimethyl-2,3-dihydroimidazo[2,1-a]isoindol-5-one
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(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 40553231
3-(hydroxymethyl)-1-methyl-3-prop-2-enylindol-2-one
CID 132572568
(15R,19R)-1,17-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7316799
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Frequently Asked Questions

What is the IUPAC name of (1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione?
The IUPAC name of (1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione (CID 101346797) is (1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione.
What is the SMILES notation for (1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione?
The canonical SMILES for (1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione is C=CC[C@@]12c3ccccc3C(=O)N1C[C@@H]1C(=O)N(C)C(=O)[C@@H]12.
What is the InChIKey of (1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione?
The InChIKey is MVAIJQJQRUWPHL-PPHDSNJXSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-3-8-17-12-7-5-4-6-10(12)15(21)19(17)9-11-13(17)16(22)18(2)14(11)20/h3-7,11,13H,1,8-9H2,2H3/t11-,13+,17-/m0/s1.
What are the key properties of (1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione?
(1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione has a molecular weight of 296.33 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,15S)-13-methyl-1-prop-2-enyl-9,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-triene-8,12,14-trione is sourced from PubChem (CID 101346797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).