(1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H22N2O5 — CID 99981341

IUPAC(1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H22N2O5/c1-26-16-7-6-14-18(19(16)27-2)21(25)28-20(14)22-9-12-8-13(11-22)15-4-3-5-17(24)23(15)10-12/h3-7,12-13,20H,8-11H2,1-2H3/t12-,13+,20+/m0/s1
InChIKeyKORQDLHTDHYSPR-MRRFBWAASA-N
MW382.42 g/mol
LogP2.15
Rot. Bonds3

About (1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 99981341) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID99981341
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H22N2O5/c1-26-16-7-6-14-18(19(16)27-2)21(25)28-20(14)22-9-12-8-13(11-22)15-4-3-5-17(24)23(15)10-12/h3-7,12-13,20H,8-11H2,1-2H3/t12-,13+,20+/m0/s1
InChIKeyKORQDLHTDHYSPR-MRRFBWAASA-N
XLogP2.15
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-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-(4,7-dimethoxy-1H-indole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982860
(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40817459
(1R,9S)-11-[(2R,3S)-1-methyl-5-oxo-2-(2,3,4-trimethoxyphenyl)pyrrolidine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124939199
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 42654758
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 39038315
(1R,9S)-11-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939
(1S,9S)-11-(5-bromo-2-methoxyphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171363380
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131905629
11-ethoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162911611

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 99981341) is (1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc2c(c1OC)C(=O)O[C@H]2N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KORQDLHTDHYSPR-MRRFBWAASA-N. The full InChI is InChI=1S/C21H22N2O5/c1-26-16-7-6-14-18(19(16)27-2)21(25)28-20(14)22-9-12-8-13(11-22)15-4-3-5-17(24)23(15)10-12/h3-7,12-13,20H,8-11H2,1-2H3/t12-,13+,20+/m0/s1.
What are the key properties of (1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 382.42 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 99981341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).