methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate

C14H17FN2O3 — CID 110798338

IUPACmethyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C14H17FN2O3/c1-20-14(19)17-8-4-7-16(9-10-17)13(18)11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3
InChIKeyPUTBSFONMIXOHN-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.74
Rot. Bonds1

About methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate

methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110798338) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110798338
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Namemethyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C14H17FN2O3/c1-20-14(19)17-8-4-7-16(9-10-17)13(18)11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3
InChIKeyPUTBSFONMIXOHN-UHFFFAOYSA-N
XLogP1.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 78861722
methyl 5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]thiophene-2-carboxylate
CID 78850342
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
[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 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 79777957
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
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 78849819
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate (CID 110798338) is methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is PUTBSFONMIXOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-20-14(19)17-8-4-7-16(9-10-17)13(18)11-5-2-3-6-12(11)15/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate?
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 280.30 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110798338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).