2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C20H23N3O3 — CID 110816782

IUPAC2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCn1ccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)CCO4)CC2)c1
InChIInChI=1S/C20H23N3O3/c1-21-9-5-17(14-21)20(25)23-8-2-7-22(10-11-23)19(24)16-3-4-18-15(13-16)6-12-26-18/h3-5,9,13-14H,2,6-8,10-12H2,1H3
InChIKeyJLVFJWFYIJQTNC-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.95
Rot. Bonds2

About 2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816782) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816782
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCn1ccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)CCO4)CC2)c1
InChIInChI=1S/C20H23N3O3/c1-21-9-5-17(14-21)20(25)23-8-2-7-22(10-11-23)19(24)16-3-4-18-15(13-16)6-12-26-18/h3-5,9,13-14H,2,6-8,10-12H2,1H3
InChIKeyJLVFJWFYIJQTNC-UHFFFAOYSA-N
XLogP1.95
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 37439719
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802210
2,3-dihydro-1-benzofuran-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810264
[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 110814917
4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazine-1-sulfonamide
CID 62199773
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
(4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808065
3,4-dihydro-2H-chromen-6-yl-(4-hydroxypiperidin-1-yl)methanone
CID 82485167
(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808133
2,3-dihydro-1-benzofuran-5-yl-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110814974

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816782) is 2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is Cn1ccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)CCO4)CC2)c1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JLVFJWFYIJQTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-21-9-5-17(14-21)20(25)23-8-2-7-22(10-11-23)19(24)16-3-4-18-15(13-16)6-12-26-18/h3-5,9,13-14H,2,6-8,10-12H2,1H3.
What are the key properties of 2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 353.42 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).