(9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide

C22H25N3O5 — CID 163118970

IUPAC(9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
SMILESO=C(CCc1ccc2c(c1)CCO2)N1CC2C[C@@H](C1)Cn1c2ccc([NH+]([O-])O)c1=O
InChIInChI=1S/C22H25N3O5/c26-21(6-2-14-1-5-20-16(9-14)7-8-30-20)23-11-15-10-17(13-23)18-3-4-19(25(28)29)22(27)24(18)12-15/h1,3-5,9,15,17,25,28H,2,6-8,10-13H2/t15-,17?/m0/s1
InChIKeyAUVUXESJHBITAE-MYJWUSKBSA-N
MW411.46 g/mol
LogP0.77
Rot. Bonds4

About (9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide

(9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (PubChem CID 163118970) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.

Molecular Properties

Compound Name(9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
PubChem CID163118970
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name(9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
SMILESO=C(CCc1ccc2c(c1)CCO2)N1CC2C[C@@H](C1)Cn1c2ccc([NH+]([O-])O)c1=O
InChIInChI=1S/C22H25N3O5/c26-21(6-2-14-1-5-20-16(9-14)7-8-30-20)23-11-15-10-17(13-23)18-3-4-19(25(28)29)22(27)24(18)12-15/h1,3-5,9,15,17,25,28H,2,6-8,10-13H2/t15-,17?/m0/s1
InChIKeyAUVUXESJHBITAE-MYJWUSKBSA-N
XLogP0.77
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

11-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152991
(1R,9S)-11-[3-(3,4-dimethoxyphenyl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 127254034
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171948792
1-(cyclopenten-1-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 103447993
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 154808973
(1S,9S)-11-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135639917
1-cyclohexyl-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one
CID 114974294
1-(4-aminocyclohexyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 116557379
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171948795
5-(2-methylphenyl)-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73148358
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
(5S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-[hydroxy(oxido)amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 163127077

Frequently Asked Questions

What is the IUPAC name of (9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
The IUPAC name of (9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide (CID 163118970) is (9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide.
What is the SMILES notation for (9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
The canonical SMILES for (9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is O=C(CCc1ccc2c(c1)CCO2)N1CC2C[C@@H](C1)Cn1c2ccc([NH+]([O-])O)c1=O.
What is the InChIKey of (9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
The InChIKey is AUVUXESJHBITAE-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H25N3O5/c26-21(6-2-14-1-5-20-16(9-14)7-8-30-20)23-11-15-10-17(13-23)18-3-4-19(25(28)29)22(27)24(18)12-15/h1,3-5,9,15,17,25,28H,2,6-8,10-13H2/t15-,17?/m0/s1.
What are the key properties of (9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide?
(9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide has a molecular weight of 411.46 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-11-[3-(2,3-dihydro-1-benzofuran-5-yl)propanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide is sourced from PubChem (CID 163118970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).