(1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

C18H20N2O3 — CID 138055514

IUPAC(1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1oc2ccccc2c1C(=O)N1[C@@H]2CC[C@H]1CN(C)C(=O)C2
InChIInChI=1S/C18H20N2O3/c1-11-17(14-5-3-4-6-15(14)23-11)18(22)20-12-7-8-13(20)10-19(2)16(21)9-12/h3-6,12-13H,7-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyCLVCWPPTDUWVMR-OLZOCXBDSA-N
MW312.37 g/mol
LogP2.58
Rot. Bonds1

About (1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 138055514) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID138055514
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1oc2ccccc2c1C(=O)N1[C@@H]2CC[C@H]1CN(C)C(=O)C2
InChIInChI=1S/C18H20N2O3/c1-11-17(14-5-3-4-6-15(14)23-11)18(22)20-12-7-8-13(20)10-19(2)16(21)9-12/h3-6,12-13H,7-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyCLVCWPPTDUWVMR-OLZOCXBDSA-N
XLogP2.58
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 138055514) is (1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is Cc1oc2ccccc2c1C(=O)N1[C@@H]2CC[C@H]1CN(C)C(=O)C2.
What is the InChIKey of (1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is CLVCWPPTDUWVMR-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-17(14-5-3-4-6-15(14)23-11)18(22)20-12-7-8-13(20)10-19(2)16(21)9-12/h3-6,12-13H,7-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 312.37 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-methyl-9-(2-methyl-1-benzofuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 138055514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).