ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate

C15H19FN2O3 — CID 110798379

IUPACethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H19FN2O3/c1-2-21-15(20)18-9-3-8-17(10-11-18)14(19)12-4-6-13(16)7-5-12/h4-7H,2-3,8-11H2,1H3
InChIKeyMJQBYTMNEAKRQS-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.13
Rot. Bonds2

About ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate

ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110798379) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110798379
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Nameethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H19FN2O3/c1-2-21-15(20)18-9-3-8-17(10-11-18)14(19)12-4-6-13(16)7-5-12/h4-7H,2-3,8-11H2,1H3
InChIKeyMJQBYTMNEAKRQS-UHFFFAOYSA-N
XLogP2.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808983
ethyl 4-(4-methylsulfanylbenzoyl)piperazine-1-carboxylate
CID 78791438
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
ethyl 4-[bis(4-fluorophenyl)methylidene]azepane-1-carboxylate
CID 19915762
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
ethyl 4-[4-(dimethylamino)benzoyl]piperazine-1-carboxylate
CID 35508651
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate (CID 110798379) is ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is MJQBYTMNEAKRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-2-21-15(20)18-9-3-8-17(10-11-18)14(19)12-4-6-13(16)7-5-12/h4-7H,2-3,8-11H2,1H3.
What are the key properties of ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110798379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).