3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one

C24H31N3O2 — CID 92561597

IUPAC3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cccc(CN2CCCN(C(=O)CCc3ccc4c(c3)C[C@@H](C)O4)CC2)n1
InChIInChI=1S/C24H31N3O2/c1-18-5-3-6-22(25-18)17-26-11-4-12-27(14-13-26)24(28)10-8-20-7-9-23-21(16-20)15-19(2)29-23/h3,5-7,9,16,19H,4,8,10-15,17H2,1-2H3/t19-/m1/s1
InChIKeyPJCMZHHJZLGJED-LJQANCHMSA-N
MW393.53 g/mol
LogP3.38
Rot. Bonds5

About 3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one

3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 92561597) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID92561597
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cccc(CN2CCCN(C(=O)CCc3ccc4c(c3)C[C@@H](C)O4)CC2)n1
InChIInChI=1S/C24H31N3O2/c1-18-5-3-6-22(25-18)17-26-11-4-12-27(14-13-26)24(28)10-8-20-7-9-23-21(16-20)15-19(2)29-23/h3,5-7,9,16,19H,4,8,10-15,17H2,1-2H3/t19-/m1/s1
InChIKeyPJCMZHHJZLGJED-LJQANCHMSA-N
XLogP3.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 92561597) is 3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one is Cc1cccc(CN2CCCN(C(=O)CCc3ccc4c(c3)C[C@@H](C)O4)CC2)n1.
What is the InChIKey of 3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is PJCMZHHJZLGJED-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-18-5-3-6-22(25-18)17-26-11-4-12-27(14-13-26)24(28)10-8-20-7-9-23-21(16-20)15-19(2)29-23/h3,5-7,9,16,19H,4,8,10-15,17H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 393.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 92561597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).