1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one

C18H19BrN2O4S — CID 75418100

IUPAC1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one
SMILESCOc1cc(C(=O)N2CCNC(=O)CC2)ccc1OCc1ccc(Br)s1
InChIInChI=1S/C18H19BrN2O4S/c1-24-15-10-12(18(23)21-8-6-17(22)20-7-9-21)2-4-14(15)25-11-13-3-5-16(19)26-13/h2-5,10H,6-9,11H2,1H3,(H,20,22)
InChIKeyLCSNCJLIBJYFQX-UHFFFAOYSA-N
MW439.33 g/mol
LogP3.06
Rot. Bonds5

About 1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one

1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one (PubChem CID 75418100) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one
PubChem CID75418100
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Name1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one
SMILESCOc1cc(C(=O)N2CCNC(=O)CC2)ccc1OCc1ccc(Br)s1
InChIInChI=1S/C18H19BrN2O4S/c1-24-15-10-12(18(23)21-8-6-17(22)20-7-9-21)2-4-14(15)25-11-13-3-5-16(19)26-13/h2-5,10H,6-9,11H2,1H3,(H,20,22)
InChIKeyLCSNCJLIBJYFQX-UHFFFAOYSA-N
XLogP3.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one
CID 110727928
1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 78988550
4-(3-ethoxy-4-methoxybenzoyl)piperazin-2-one
CID 31095647
1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one
CID 62047124
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 119415903
1,4-diazepan-1-yl-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 119418599
5-[(4-carbamoyl-2-methoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 63379921
1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
CID 63002450
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 8624049
(3-methoxy-4-phenylmethoxyphenyl)-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55975841

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one (CID 75418100) is 1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one is COc1cc(C(=O)N2CCNC(=O)CC2)ccc1OCc1ccc(Br)s1.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one?
The InChIKey is LCSNCJLIBJYFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-24-15-10-12(18(23)21-8-6-17(22)20-7-9-21)2-4-14(15)25-11-13-3-5-16(19)26-13/h2-5,10H,6-9,11H2,1H3,(H,20,22).
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one?
1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one has a molecular weight of 439.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 75418100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).