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

C19H23BrN2O2 — CID 95751379

IUPAC(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1c(C(=O)N2CCCN(CC3CC3)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C19H23BrN2O2/c1-13-16-11-15(20)5-6-17(16)24-18(13)19(23)22-8-2-7-21(9-10-22)12-14-3-4-14/h5-6,11,14H,2-4,7-10,12H2,1H3
InChIKeyJUWPCMWLMIZDGN-UHFFFAOYSA-N
MW391.31 g/mol
LogP4.06
Rot. Bonds3

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

(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 95751379) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID95751379
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1c(C(=O)N2CCCN(CC3CC3)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C19H23BrN2O2/c1-13-16-11-15(20)5-6-17(16)24-18(13)19(23)22-8-2-7-21(9-10-22)12-14-3-4-14/h5-6,11,14H,2-4,7-10,12H2,1H3
InChIKeyJUWPCMWLMIZDGN-UHFFFAOYSA-N
XLogP4.06
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3,5,6-trimethyl-1-benzofuran-2-yl)methanone
CID 95751392
(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370952
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 95752295
(5-bromo-3-methyl-1-benzofuran-2-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403347
[1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 60550137
tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112763030
(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749888
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 119662106
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
CID 52985233
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 17488293

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone (CID 95751379) is (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone is Cc1c(C(=O)N2CCCN(CC3CC3)CC2)oc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JUWPCMWLMIZDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-13-16-11-15(20)5-6-17(16)24-18(13)19(23)22-8-2-7-21(9-10-22)12-14-3-4-14/h5-6,11,14H,2-4,7-10,12H2,1H3.
What are the key properties of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone?
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 391.31 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95751379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).