(1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C15H15N3O3 — CID 100920208

IUPAC(1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(=O)N1c2ccccc2[C@@H]2C[C@H]3C(=O)NCC(=O)N3[C@@H]21
InChIInChI=1S/C15H15N3O3/c1-8(19)17-11-5-3-2-4-9(11)10-6-12-14(21)16-7-13(20)18(12)15(10)17/h2-5,10,12,15H,6-7H2,1H3,(H,16,21)/t10-,12-,15-/m0/s1
InChIKeyOIVGKIUMQHJXJL-WBIUFABUSA-N
MW285.30 g/mol
LogP0.19
Rot. Bonds

About (1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 100920208) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID100920208
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(=O)N1c2ccccc2[C@@H]2C[C@H]3C(=O)NCC(=O)N3[C@@H]21
InChIInChI=1S/C15H15N3O3/c1-8(19)17-11-5-3-2-4-9(11)10-6-12-14(21)16-7-13(20)18(12)15(10)17/h2-5,10,12,15H,6-7H2,1H3,(H,16,21)/t10-,12-,15-/m0/s1
InChIKeyOIVGKIUMQHJXJL-WBIUFABUSA-N
XLogP0.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 100920208) is (1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CC(=O)N1c2ccccc2[C@@H]2C[C@H]3C(=O)NCC(=O)N3[C@@H]21.
What is the InChIKey of (1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is OIVGKIUMQHJXJL-WBIUFABUSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-8(19)17-11-5-3-2-4-9(11)10-6-12-14(21)16-7-13(20)18(12)15(10)17/h2-5,10,12,15H,6-7H2,1H3,(H,16,21)/t10-,12-,15-/m0/s1.
What are the key properties of (1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 285.30 g/mol, XLogP of 0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9S)-16-acetyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 100920208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).