(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C18H21BrN2O3 — CID 3549117

IUPAC(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(Cc3ccco3)CC2)cc1Br
InChIInChI=1S/C18H21BrN2O3/c1-23-17-6-5-14(12-16(17)19)18(22)21-8-3-7-20(9-10-21)13-15-4-2-11-24-15/h2,4-6,11-12H,3,7-10,13H2,1H3
InChIKeyICEMRTZIAYVPRJ-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.40
Rot. Bonds4

About (3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone

(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 3549117) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID3549117
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(Cc3ccco3)CC2)cc1Br
InChIInChI=1S/C18H21BrN2O3/c1-23-17-6-5-14(12-16(17)19)18(22)21-8-3-7-20(9-10-21)13-15-4-2-11-24-15/h2,4-6,11-12H,3,7-10,13H2,1H3
InChIKeyICEMRTZIAYVPRJ-UHFFFAOYSA-N
XLogP3.40
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483280
(3-bromo-4-methoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 46685283
(5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 5003299
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60682587
(2-bromo-5-methoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46684611
(5-bromofuran-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 154835228
(3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 110424514
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
(3-fluoro-4-hydroxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 154863760
(3-bromo-5-fluorophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46471336
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 3549117) is (3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(Cc3ccco3)CC2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ICEMRTZIAYVPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-23-17-6-5-14(12-16(17)19)18(22)21-8-3-7-20(9-10-21)13-15-4-2-11-24-15/h2,4-6,11-12H,3,7-10,13H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 393.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 3549117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).