(1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H34N2O3 — CID 99978606

IUPAC(1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C26H34N2O3/c1-16-5-4-8-26(2)11-23-19(10-21(16)26)20(25(30)31-23)15-27-12-17-9-18(14-27)22-6-3-7-24(29)28(22)13-17/h3,6-7,17-20,23H,4-5,8-15H2,1-2H3/t17-,18+,19+,20+,23+,26+/m0/s1
InChIKeyQHUOCFWXCGQIMY-LWLURRNNSA-N
MW422.57 g/mol
LogP3.73
Rot. Bonds2

About (1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99978606) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is (1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID99978606
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name(1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C26H34N2O3/c1-16-5-4-8-26(2)11-23-19(10-21(16)26)20(25(30)31-23)15-27-12-17-9-18(14-27)22-6-3-7-24(29)28(22)13-17/h3,6-7,17-20,23H,4-5,8-15H2,1-2H3/t17-,18+,19+,20+,23+,26+/m0/s1
InChIKeyQHUOCFWXCGQIMY-LWLURRNNSA-N
XLogP3.73
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(9R)-11-[[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664946
(1R,9S)-11-[[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99976539
(3S,3aR,8aR,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11920904
(3R,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7069398
(3R,3aS,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162911768
(3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid
CID 52994175
(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 927940
5,8a-dimethyl-3-[(2-methylpropylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3715367
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1R,9R)-11-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50904107
(3R,3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7094110
(3S,3aR,8aR,9aR)-3-[[ethyl-[(2S)-2-hydroxy-2-phenylpropyl]amino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11873740

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99978606) is (1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QHUOCFWXCGQIMY-LWLURRNNSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-16-5-4-8-26(2)11-23-19(10-21(16)26)20(25(30)31-23)15-27-12-17-9-18(14-27)22-6-3-7-24(29)28(22)13-17/h3,6-7,17-20,23H,4-5,8-15H2,1-2H3/t17-,18+,19+,20+,23+,26+/m0/s1.
What are the key properties of (1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 422.57 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99978606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).