[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone

C21H28N2O2 — CID 95751392

IUPAC[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone
SMILESCc1cc2oc(C(=O)N3CCCN(CC4CC4)CC3)c(C)c2cc1C
InChIInChI=1S/C21H28N2O2/c1-14-11-18-16(3)20(25-19(18)12-15(14)2)21(24)23-8-4-7-22(9-10-23)13-17-5-6-17/h11-12,17H,4-10,13H2,1-3H3
InChIKeyFSUXIMRRKPUINT-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.92
Rot. Bonds3

About [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone

[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone (PubChem CID 95751392) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone
PubChem CID95751392
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone
SMILESCc1cc2oc(C(=O)N3CCCN(CC4CC4)CC3)c(C)c2cc1C
InChIInChI=1S/C21H28N2O2/c1-14-11-18-16(3)20(25-19(18)12-15(14)2)21(24)23-8-4-7-22(9-10-23)13-17-5-6-17/h11-12,17H,4-10,13H2,1-3H3
InChIKeyFSUXIMRRKPUINT-UHFFFAOYSA-N
XLogP3.92
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone with MolForge

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Related Compounds

(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379
(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749888
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 91945394
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 107872402
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 17488293
(3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 28784356
(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157490
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 95750139
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 95751553
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(5-methylthiadiazol-4-yl)methanone
CID 91945397
(5-ethoxy-3-methyl-1-benzofuran-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 2425877

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone (CID 95751392) is [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone is Cc1cc2oc(C(=O)N3CCCN(CC4CC4)CC3)c(C)c2cc1C.
What is the InChIKey of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone?
The InChIKey is FSUXIMRRKPUINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14-11-18-16(3)20(25-19(18)12-15(14)2)21(24)23-8-4-7-22(9-10-23)13-17-5-6-17/h11-12,17H,4-10,13H2,1-3H3.
What are the key properties of [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone?
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone has a molecular weight of 340.47 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 95751392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).