ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

C26H27FN4O4 — CID 55462306

IUPACethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H27FN4O4/c1-3-35-26(34)22-16(2)28-20-8-4-5-9-21(20)29-23(22)30-24(32)18-7-6-14-31(15-18)25(33)17-10-12-19(27)13-11-17/h4-5,8-13,18,28H,3,6-7,14-15H2,1-2H3,(H,29,30,32)
InChIKeyLCHGACNBHPGQHT-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.79
Rot. Bonds4

About ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 55462306) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID55462306
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Nameethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H27FN4O4/c1-3-35-26(34)22-16(2)28-20-8-4-5-9-21(20)29-23(22)30-24(32)18-7-6-14-31(15-18)25(33)17-10-12-19(27)13-11-17/h4-5,8-13,18,28H,3,6-7,14-15H2,1-2H3,(H,29,30,32)
InChIKeyLCHGACNBHPGQHT-UHFFFAOYSA-N
XLogP3.79
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate with MolForge

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Related Compounds

(3S)-N-(4-ethoxyphenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51562316
ethyl 4-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 50803904
(3S)-1-(4-fluorobenzoyl)-N-(3-hydroxy-2-pyridinyl)piperidine-3-carboxamide
CID 30162435
(3R)-1-(4-fluorobenzoyl)-N-(3-hydroxy-2-pyridinyl)piperidine-3-carboxamide
CID 30162433
N-(2-chlorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272015
1-(4-fluorobenzoyl)piperidine-3-carbohydrazide
CID 54793956
1-(4-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 47128312
1-(4-fluorobenzoyl)-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 24535053
ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 7765707
ethyl 4-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55770358
1-(4-fluorobenzoyl)-N-(5-phenyl-2-pyridinyl)piperidine-3-carboxamide
CID 55952573
1-(4-fluorobenzoyl)-N-[[2-(methoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 134023186

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate (CID 55462306) is ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is LCHGACNBHPGQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-3-35-26(34)22-16(2)28-20-8-4-5-9-21(20)29-23(22)30-24(32)18-7-6-14-31(15-18)25(33)17-10-12-19(27)13-11-17/h4-5,8-13,18,28H,3,6-7,14-15H2,1-2H3,(H,29,30,32).
What are the key properties of ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 55462306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).