(1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H22N4O4 — CID 125429939

IUPAC(1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCn1ccc2ccccc21)N1C[C@@H]2C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2
InChIInChI=1S/C22H22N4O4/c27-21(8-10-23-9-7-16-3-1-2-4-18(16)23)24-12-15-11-17(14-24)19-5-6-20(26(29)30)22(28)25(19)13-15/h1-7,9,15,17H,8,10-14H2/t15-,17+/m0/s1
InChIKeySUEASGXTWMXEDA-DOTOQJQBSA-N
MW406.44 g/mol
LogP2.75
Rot. Bonds4

About (1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 125429939) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID125429939
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCn1ccc2ccccc21)N1C[C@@H]2C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2
InChIInChI=1S/C22H22N4O4/c27-21(8-10-23-9-7-16-3-1-2-4-18(16)23)24-12-15-11-17(14-24)19-5-6-20(26(29)30)22(28)25(19)13-15/h1-7,9,15,17H,8,10-14H2/t15-,17+/m0/s1
InChIKeySUEASGXTWMXEDA-DOTOQJQBSA-N
XLogP2.75
TPSA90.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152689
(1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 127253392
11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152676
(9S)-N-hydroxy-11-(2-indol-1-ylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163121941
(1S,9S)-11-acetyl-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154811299
11-(1-methylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152702
(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
(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
(1R,9S)-11-(1-methyl-2-oxoquinoline-4-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 155486570
11-[3-(5-methoxyindol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163076978
11-[2-(4-nitroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 118985799
(9S)-5-[hydroxy(oxido)amino]-11-[3-(1-methylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163140241

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 125429939) is (1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CCn1ccc2ccccc21)N1C[C@@H]2C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2.
What is the InChIKey of (1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SUEASGXTWMXEDA-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-21(8-10-23-9-7-16-3-1-2-4-18(16)23)24-12-15-11-17(14-24)19-5-6-20(26(29)30)22(28)25(19)13-15/h1-7,9,15,17H,8,10-14H2/t15-,17+/m0/s1.
What are the key properties of (1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 406.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(3-indol-1-ylpropanoyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 125429939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).