ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate

C19H26BrFN4O3 — CID 171665881

IUPACethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C2CCN(C(=O)c3ccc(F)c(Br)n3)CC2)CC1
InChIInChI=1S/C19H26BrFN4O3/c1-2-28-19(27)25-9-3-8-23(12-13-25)14-6-10-24(11-7-14)18(26)16-5-4-15(21)17(20)22-16/h4-5,14H,2-3,6-13H2,1H3
InChIKeyDVMIZFLZPNWBEY-UHFFFAOYSA-N
MW457.34 g/mol
LogP2.75
Rot. Bonds3

About ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate

ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate (PubChem CID 171665881) has the molecular formula C19H26BrFN4O3 and a molecular weight of 457.34 g/mol. Its IUPAC name is ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate
PubChem CID171665881
Molecular FormulaC19H26BrFN4O3
Molecular Weight457.34 g/mol
Exact Mass456.12
IUPAC Nameethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C2CCN(C(=O)c3ccc(F)c(Br)n3)CC2)CC1
InChIInChI=1S/C19H26BrFN4O3/c1-2-28-19(27)25-9-3-8-23(12-13-25)14-6-10-24(11-7-14)18(26)16-5-4-15(21)17(20)22-16/h4-5,14H,2-3,6-13H2,1H3
InChIKeyDVMIZFLZPNWBEY-UHFFFAOYSA-N
XLogP2.75
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-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

4-(6-Bromopyridine-2-carbonyl)morpholine
CID 59723638
4-(6-Fluoro-pyridine-2-carbonyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 68504402
tert-butyl N-(6-bromopyridine-2-carbonyl)-N-(4-fluorophenyl)carbamate
CID 87473074
N-[[(5S)-3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126540186
N-[[3-[4-[4-(6-bromopyridine-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 135326380
6-bromo-N-[(3R,4R)-3-fluoropiperidin-4-yl]pyridine-2-carboxamide
CID 162526600
6-bromo-N-(3,3-difluoro-1-methylpiperidin-4-yl)pyridine-2-carboxamide
CID 162526705
tert-butyl (3R,4R)-4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 162526764
6-bromo-N-(3-fluoro-1-methylpiperidin-4-yl)pyridine-2-carboxamide
CID 162526922
Tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 162527067
6-bromo-N-(3-fluoropiperidin-4-yl)pyridine-2-carboxamide
CID 162527466
Tert-butyl 4-[(6-bromopyridine-2-carbonyl)amino]-3,3-difluoropiperidine-1-carboxylate
CID 162528053

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate (CID 171665881) is ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C2CCN(C(=O)c3ccc(F)c(Br)n3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is DVMIZFLZPNWBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrFN4O3/c1-2-28-19(27)25-9-3-8-23(12-13-25)14-6-10-24(11-7-14)18(26)16-5-4-15(21)17(20)22-16/h4-5,14H,2-3,6-13H2,1H3.
What are the key properties of ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate?
ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 457.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(6-bromo-5-fluoropyridine-2-carbonyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171665881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).