(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C13H17N3O2 — CID 7673874

IUPAC(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(N)c(=O)n1C2
InChIInChI=1S/C13H17N3O2/c1-8(17)15-5-9-4-10(7-15)12-3-2-11(14)13(18)16(12)6-9/h2-3,9-10H,4-7,14H2,1H3/t9-,10+/m0/s1
InChIKeySHXZVQAUXLWPOL-VHSXEESVSA-N
MW247.30 g/mol
LogP0.40
Rot. Bonds

About (1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7673874) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7673874
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(N)c(=O)n1C2
InChIInChI=1S/C13H17N3O2/c1-8(17)15-5-9-4-10(7-15)12-3-2-11(14)13(18)16(12)6-9/h2-3,9-10H,4-7,14H2,1H3/t9-,10+/m0/s1
InChIKeySHXZVQAUXLWPOL-VHSXEESVSA-N
XLogP0.40
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,9S)-11-acetyl-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154811299
(1R,9S)-11-acetyl-5-[(1-methylpiperidin-4-yl)amino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7155703
N-[(1R,9R)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-fluorobenzamide
CID 162808557
1-(11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(2-methoxyphenyl)urea
CID 78454195
N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide
CID 7155523
N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide
CID 7051360
5-[(1-acetylpiperidin-4-yl)amino]-11-benzoyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73134676
(1R,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091
N-[4-[11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 73133894
N-[4-[(1R,9R)-11-(cyclohexanecarbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 163063807
5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73148358
(1R,9S)-5-[(4-acetylpiperazin-1-yl)methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500992

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7673874) is (1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(N)c(=O)n1C2.
What is the InChIKey of (1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SHXZVQAUXLWPOL-VHSXEESVSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(17)15-5-9-4-10(7-15)12-3-2-11(14)13(18)16(12)6-9/h2-3,9-10H,4-7,14H2,1H3/t9-,10+/m0/s1.
What are the key properties of (1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 247.30 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7673874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).