(1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H24N2O3 — CID 18397832

IUPAC(1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1oc2c(c1C(=O)N1C[C@H]3C[C@@H](C1)c1cccc(=O)n1C3)CCCC2
InChIInChI=1S/C21H24N2O3/c1-13-20(16-5-2-3-7-18(16)26-13)21(25)22-10-14-9-15(12-22)17-6-4-8-19(24)23(17)11-14/h4,6,8,14-15H,2-3,5,7,9-12H2,1H3/t14-,15+/m1/s1
InChIKeyUZUOKHUWMJRQRL-CABCVRRESA-N
MW352.43 g/mol
LogP2.89
Rot. Bonds1

About (1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 18397832) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID18397832
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1oc2c(c1C(=O)N1C[C@H]3C[C@@H](C1)c1cccc(=O)n1C3)CCCC2
InChIInChI=1S/C21H24N2O3/c1-13-20(16-5-2-3-7-18(16)26-13)21(25)22-10-14-9-15(12-22)17-6-4-8-19(24)23(17)11-14/h4,6,8,14-15H,2-3,5,7,9-12H2,1H3/t14-,15+/m1/s1
InChIKeyUZUOKHUWMJRQRL-CABCVRRESA-N
XLogP2.89
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-(2,4-dimethyl-6-oxopyran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3589908
11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
(1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 136582425
11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869967
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate
CID 43953936
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
(1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98206169
(1R,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 18397832) is (1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1oc2c(c1C(=O)N1C[C@H]3C[C@@H](C1)c1cccc(=O)n1C3)CCCC2.
What is the InChIKey of (1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UZUOKHUWMJRQRL-CABCVRRESA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13-20(16-5-2-3-7-18(16)26-13)21(25)22-10-14-9-15(12-22)17-6-4-8-19(24)23(17)11-14/h4,6,8,14-15H,2-3,5,7,9-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 352.43 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 18397832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).