(1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H26Cl2N2O3 — CID 102565008

IUPAC(1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C24H26Cl2N2O3/c1-23(2,31-18-8-6-16(7-9-18)19-11-24(19,25)26)22(30)27-12-15-10-17(14-27)20-4-3-5-21(29)28(20)13-15/h3-9,15,17,19H,10-14H2,1-2H3/t15-,17+,19?/m1/s1
InChIKeyJEQBFUQAGACCEC-GIAWROPOSA-N
MW461.39 g/mol
LogP4.31
Rot. Bonds4

About (1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 102565008) has the molecular formula C24H26Cl2N2O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is (1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID102565008
Molecular FormulaC24H26Cl2N2O3
Molecular Weight461.39 g/mol
Exact Mass460.13
IUPAC Name(1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C24H26Cl2N2O3/c1-23(2,31-18-8-6-16(7-9-18)19-11-24(19,25)26)22(30)27-12-15-10-17(14-27)20-4-3-5-21(29)28(20)13-15/h3-9,15,17,19H,10-14H2,1-2H3/t15-,17+,19?/m1/s1
InChIKeyJEQBFUQAGACCEC-GIAWROPOSA-N
XLogP4.31
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate
CID 6576117
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate
CID 7096470
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride
CID 44661639
(1R,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091
(1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124939274
tert-butyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate
CID 162873031
tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate
CID 131664757

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 102565008) is (1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JEQBFUQAGACCEC-GIAWROPOSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3/c1-23(2,31-18-8-6-16(7-9-18)19-11-24(19,25)26)22(30)27-12-15-10-17(14-27)20-4-3-5-21(29)28(20)13-15/h3-9,15,17,19H,10-14H2,1-2H3/t15-,17+,19?/m1/s1.
What are the key properties of (1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 461.39 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 102565008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).