methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate

C19H19FN2O4S — CID 78850342

IUPACmethyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)s1
InChIInChI=1S/C19H19FN2O4S/c1-26-19(25)16-8-7-15(27-16)18(24)22-10-4-9-21(11-12-22)17(23)13-5-2-3-6-14(13)20/h2-3,5-8H,4,9-12H2,1H3
InChIKeySPMQPTQTZSZTMO-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.66
Rot. Bonds3

About methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate

methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate (PubChem CID 78850342) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate
PubChem CID78850342
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Namemethyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)s1
InChIInChI=1S/C19H19FN2O4S/c1-26-19(25)16-8-7-15(27-16)18(24)22-10-4-9-21(11-12-22)17(23)13-5-2-3-6-14(13)20/h2-3,5-8H,4,9-12H2,1H3
InChIKeySPMQPTQTZSZTMO-UHFFFAOYSA-N
XLogP2.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
[4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850364
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 78861722
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
methyl 5-(4-methylpiperidine-1-carbonyl)thiophene-2-carboxylate
CID 134057736
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 78850018
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
[4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78849945
methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate
CID 35184726
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
(4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850149

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate (CID 78850342) is methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)s1.
What is the InChIKey of methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate?
The InChIKey is SPMQPTQTZSZTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-26-19(25)16-8-7-15(27-16)18(24)22-10-4-9-21(11-12-22)17(23)13-5-2-3-6-14(13)20/h2-3,5-8H,4,9-12H2,1H3.
What are the key properties of methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate?
methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate is sourced from PubChem (CID 78850342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).