(1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

C24H23BrN2O — CID 87226096

IUPAC(1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C(Br)=C/c1ccccc1)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C24H23BrN2O/c1-3-20-18-11-16(2)14-24(20,21-9-10-23(28)27-22(21)13-18)26-15-19(25)12-17-7-5-4-6-8-17/h3-12,15,18H,13-14H2,1-2H3,(H,27,28)/b19-12-,20-3+,26-15+/t18-,24+/m0/s1
InChIKeyZPDKSTIGRFMYBP-YUHLBFRGSA-N
MW435.37 g/mol
LogP5.55
Rot. Bonds3

About (1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

(1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (PubChem CID 87226096) has the molecular formula C24H23BrN2O and a molecular weight of 435.37 g/mol. Its IUPAC name is (1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.

Molecular Properties

Compound Name(1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
PubChem CID87226096
Molecular FormulaC24H23BrN2O
Molecular Weight435.37 g/mol
Exact Mass434.10
IUPAC Name(1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C(Br)=C/c1ccccc1)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C24H23BrN2O/c1-3-20-18-11-16(2)14-24(20,21-9-10-23(28)27-22(21)13-18)26-15-19(25)12-17-7-5-4-6-8-17/h3-12,15,18H,13-14H2,1-2H3,(H,27,28)/b19-12-,20-3+,26-15+/t18-,24+/m0/s1
InChIKeyZPDKSTIGRFMYBP-YUHLBFRGSA-N
XLogP5.55
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The IUPAC name of (1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (CID 87226096) is (1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.
What is the SMILES notation for (1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The canonical SMILES for (1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C(Br)=C/c1ccccc1)c1ccc(=O)[nH]c1C2.
What is the InChIKey of (1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The InChIKey is ZPDKSTIGRFMYBP-YUHLBFRGSA-N. The full InChI is InChI=1S/C24H23BrN2O/c1-3-20-18-11-16(2)14-24(20,21-9-10-23(28)27-22(21)13-18)26-15-19(25)12-17-7-5-4-6-8-17/h3-12,15,18H,13-14H2,1-2H3,(H,27,28)/b19-12-,20-3+,26-15+/t18-,24+/m0/s1.
What are the key properties of (1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
(1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one has a molecular weight of 435.37 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13E)-1-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is sourced from PubChem (CID 87226096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).