[(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate

C23H24N2O4 — CID 129316780

IUPAC[(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate
SMILESC=C[C@]12C=CCN3CC[C@@]4(c5cc(OC(C)=O)ccc5NC(=O)[C@@]4(C(C)=O)C1)C32
InChIInChI=1S/C23H24N2O4/c1-4-21-8-5-10-25-11-9-22(19(21)25)17-12-16(29-15(3)27)6-7-18(17)24-20(28)23(22,13-21)14(2)26/h4-8,12,19H,1,9-11,13H2,2-3H3,(H,24,28)/t19?,21-,22+,23-/m0/s1
InChIKeyPENZOWKXIDTCFC-MWWJCJHHSA-N
MW392.46 g/mol
LogP2.60
Rot. Bonds3

About [(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate

[(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate (PubChem CID 129316780) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is [(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate.

Molecular Properties

Compound Name[(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate
PubChem CID129316780
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name[(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate
SMILESC=C[C@]12C=CCN3CC[C@@]4(c5cc(OC(C)=O)ccc5NC(=O)[C@@]4(C(C)=O)C1)C32
InChIInChI=1S/C23H24N2O4/c1-4-21-8-5-10-25-11-9-22(19(21)25)17-12-16(29-15(3)27)6-7-18(17)24-20(28)23(22,13-21)14(2)26/h4-8,12,19H,1,9-11,13H2,2-3H3,(H,24,28)/t19?,21-,22+,23-/m0/s1
InChIKeyPENZOWKXIDTCFC-MWWJCJHHSA-N
XLogP2.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate?
The IUPAC name of [(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate (CID 129316780) is [(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate.
What is the SMILES notation for [(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate?
The canonical SMILES for [(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate is C=C[C@]12C=CCN3CC[C@@]4(c5cc(OC(C)=O)ccc5NC(=O)[C@@]4(C(C)=O)C1)C32.
What is the InChIKey of [(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate?
The InChIKey is PENZOWKXIDTCFC-MWWJCJHHSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-4-21-8-5-10-25-11-9-22(19(21)25)17-12-16(29-15(3)27)6-7-18(17)24-20(28)23(22,13-21)14(2)26/h4-8,12,19H,1,9-11,13H2,2-3H3,(H,24,28)/t19?,21-,22+,23-/m0/s1.
What are the key properties of [(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate?
[(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate has a molecular weight of 392.46 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,10S,12S)-10-acetyl-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl] acetate is sourced from PubChem (CID 129316780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).