(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C20H24N2O3 — CID 56862805

IUPAC(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ccc2c(c1)CCO2)N1C[C@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1C2
InChIInChI=1S/C20H24N2O3/c23-19-3-1-2-17-16-8-13(11-22(17)19)10-21(12-16)20(24)15-4-5-18-14(9-15)6-7-25-18/h4-5,9,13,16-17H,1-3,6-8,10-12H2/t13-,16-,17+/m1/s1
InChIKeyROSPWKVEHWLVMC-XYPHTWIQSA-N
MW340.42 g/mol
LogP2.09
Rot. Bonds1

About (1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 56862805) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID56862805
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1ccc2c(c1)CCO2)N1C[C@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1C2
InChIInChI=1S/C20H24N2O3/c23-19-3-1-2-17-16-8-13(11-22(17)19)10-21(12-16)20(24)15-4-5-18-14(9-15)6-7-25-18/h4-5,9,13,16-17H,1-3,6-8,10-12H2/t13-,16-,17+/m1/s1
InChIKeyROSPWKVEHWLVMC-XYPHTWIQSA-N
XLogP2.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152808
6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl)-4H-1,4-benzoxazin-3-one
CID 163075041
(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841681
(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804419
11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152809
11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171154216
(1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194935
11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610598
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2,3-dihydro-1-benzofuran-5-yl-(2,6-dimethylmorpholin-4-yl)methanone
CID 46585627
(1S,2S,9R)-11-(2-methylimidazo[1,2-a]pyridine-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 70767570
(1S,2R,9R)-11-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125428850

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 56862805) is (1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(c1ccc2c(c1)CCO2)N1C[C@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1C2.
What is the InChIKey of (1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is ROSPWKVEHWLVMC-XYPHTWIQSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-19-3-1-2-17-16-8-13(11-22(17)19)10-21(12-16)20(24)15-4-5-18-14(9-15)6-7-25-18/h4-5,9,13,16-17H,1-3,6-8,10-12H2/t13-,16-,17+/m1/s1.
What are the key properties of (1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 340.42 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 56862805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).