[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

C21H26N2O4 — CID 50971207

IUPAC[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESCc1ccc2c(C)c(C(=O)N3CCCN(C(=O)C4CCCO4)CC3)oc2c1
InChIInChI=1S/C21H26N2O4/c1-14-6-7-16-15(2)19(27-18(16)13-14)21(25)23-9-4-8-22(10-11-23)20(24)17-5-3-12-26-17/h6-7,13,17H,3-5,8-12H2,1-2H3
InChIKeyGKIKTJMFEXTIMC-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.90
Rot. Bonds2

About [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (PubChem CID 50971207) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
PubChem CID50971207
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESCc1ccc2c(C)c(C(=O)N3CCCN(C(=O)C4CCCO4)CC3)oc2c1
InChIInChI=1S/C21H26N2O4/c1-14-6-7-16-15(2)19(27-18(16)13-14)21(25)23-9-4-8-22(10-11-23)20(24)17-5-3-12-26-17/h6-7,13,17H,3-5,8-12H2,1-2H3
InChIKeyGKIKTJMFEXTIMC-UHFFFAOYSA-N
XLogP2.90
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone with MolForge

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Related Compounds

(3,6-dimethyl-1-benzofuran-2-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
CID 70720743
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 110807167
[4-[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55666666
[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 108547614
[4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110395983
[4-(4-methoxy-2,3,5-trimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 110801177
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]methanone
CID 70737776
oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110807152
4,5,6-trimethyl-3-[4-(oxolane-2-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 134699227

Frequently Asked Questions

What is the IUPAC name of [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (CID 50971207) is [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is Cc1ccc2c(C)c(C(=O)N3CCCN(C(=O)C4CCCO4)CC3)oc2c1.
What is the InChIKey of [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is GKIKTJMFEXTIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-6-7-16-15(2)19(27-18(16)13-14)21(25)23-9-4-8-22(10-11-23)20(24)17-5-3-12-26-17/h6-7,13,17H,3-5,8-12H2,1-2H3.
What are the key properties of [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 370.45 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 50971207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).