(1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H24N2O2 — CID 162804931

IUPAC(1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC=Cc1ccc(=O)n2c1[C@H]1C[C@@H](CN(Cc3cc4ccccc4o3)C1)C2
InChIInChI=1S/C23H24N2O2/c1-2-5-17-8-9-22(26)25-13-16-10-19(23(17)25)14-24(12-16)15-20-11-18-6-3-4-7-21(18)27-20/h2-9,11,16,19H,10,12-15H2,1H3/t16-,19-/m0/s1
InChIKeyVUVCNJJVMNUTLF-LPHOPBHVSA-N
MW360.46 g/mol
LogP4.25
Rot. Bonds3

About (1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162804931) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID162804931
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name(1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC=Cc1ccc(=O)n2c1[C@H]1C[C@@H](CN(Cc3cc4ccccc4o3)C1)C2
InChIInChI=1S/C23H24N2O2/c1-2-5-17-8-9-22(26)25-13-16-10-19(23(17)25)14-24(12-16)15-20-11-18-6-3-4-7-21(18)27-20/h2-9,11,16,19H,10,12-15H2,1H3/t16-,19-/m0/s1
InChIKeyVUVCNJJVMNUTLF-LPHOPBHVSA-N
XLogP4.25
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-[(4-fluorophenyl)methyl]-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78525009
(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162939567
11-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454156
3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693886
3-(1-benzofuran-2-ylmethylamino)-N-cyclohexyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 85006901
(3aR,6aS)-5-(1-benzofuran-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660903
(1R,9S)-11-benzyl-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144250
(1S,9S)-3-(4-chlorophenyl)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162915206
(1S,9S)-11-(naphthalen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117828
(1R,9S)-3-(2-fluorophenyl)-11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424535
(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-amine
CID 139674632
(9R)-11-[[5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131665272

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162804931) is (1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC=Cc1ccc(=O)n2c1[C@H]1C[C@@H](CN(Cc3cc4ccccc4o3)C1)C2.
What is the InChIKey of (1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is VUVCNJJVMNUTLF-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-2-5-17-8-9-22(26)25-13-16-10-19(23(17)25)14-24(12-16)15-20-11-18-6-3-4-7-21(18)27-20/h2-9,11,16,19H,10,12-15H2,1H3/t16-,19-/m0/s1.
What are the key properties of (1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 360.46 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(1-benzofuran-2-ylmethyl)-3-prop-1-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162804931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).