(10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C20H20N2O3 — CID 124828408

IUPAC(10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESC=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(C)=O)N1c3ccc(C)cc3C=C[C@@H]21
InChIInChI=1S/C20H20N2O3/c1-4-9-21-19(24)16-15-8-6-13-10-11(2)5-7-14(13)22(15)18(12(3)23)17(16)20(21)25/h4-8,10,15-18H,1,9H2,2-3H3/t15-,16-,17-,18+/m0/s1
InChIKeyMRCAHFUVKMSZEB-XLAORIBOSA-N
MW336.39 g/mol
LogP1.96
Rot. Bonds3

About (10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124828408) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

Compound Name(10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
PubChem CID124828408
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
SMILESC=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(C)=O)N1c3ccc(C)cc3C=C[C@@H]21
InChIInChI=1S/C20H20N2O3/c1-4-9-21-19(24)16-15-8-6-13-10-11(2)5-7-14(13)22(15)18(12(3)23)17(16)20(21)25/h4-8,10,15-18H,1,9H2,2-3H3/t15-,16-,17-,18+/m0/s1
InChIKeyMRCAHFUVKMSZEB-XLAORIBOSA-N
XLogP1.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The IUPAC name of (10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124828408) is (10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.
What is the SMILES notation for (10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The canonical SMILES for (10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(C)=O)N1c3ccc(C)cc3C=C[C@@H]21.
What is the InChIKey of (10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
The InChIKey is MRCAHFUVKMSZEB-XLAORIBOSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-4-9-21-19(24)16-15-8-6-13-10-11(2)5-7-14(13)22(15)18(12(3)23)17(16)20(21)25/h4-8,10,15-18H,1,9H2,2-3H3/t15-,16-,17-,18+/m0/s1.
What are the key properties of (10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?
(10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 336.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,15S,16S)-16-acetyl-5-methyl-13-prop-2-enyl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 124828408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).