tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate

C23H32FN3O4 — CID 167799954

IUPACtert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H32FN3O4/c1-23(2,3)31-22(30)25(4)19-14-17(15-19)21(29)27-11-5-10-26(12-13-27)20(28)16-6-8-18(24)9-7-16/h6-9,17,19H,5,10-15H2,1-4H3
InChIKeyBISGLCXCCQMZDD-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate

tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate (PubChem CID 167799954) has the molecular formula C23H32FN3O4 and a molecular weight of 433.52 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate
PubChem CID167799954
Molecular FormulaC23H32FN3O4
Molecular Weight433.52 g/mol
Exact Mass433.24
IUPAC Nametert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CC(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H32FN3O4/c1-23(2,3)31-22(30)25(4)19-14-17(15-19)21(29)27-11-5-10-26(12-13-27)20(28)16-6-8-18(24)9-7-16/h6-9,17,19H,5,10-15H2,1-4H3
InChIKeyBISGLCXCCQMZDD-UHFFFAOYSA-N
XLogP3.15
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate 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

tert-butyl N-[1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]-N-methylcarbamate
CID 68585861
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(6-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 167804706
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701
tert-butyl N-[[1-(4-fluorobenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826736
tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate
CID 167911032
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
(3-aminocyclohexyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119710030
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918263
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate (CID 167799954) is tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CC(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)C1.
What is the InChIKey of tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate?
The InChIKey is BISGLCXCCQMZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O4/c1-23(2,3)31-22(30)25(4)19-14-17(15-19)21(29)27-11-5-10-26(12-13-27)20(28)16-6-8-18(24)9-7-16/h6-9,17,19H,5,10-15H2,1-4H3.
What are the key properties of tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate?
tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate has a molecular weight of 433.52 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]cyclobutyl]-N-methylcarbamate is sourced from PubChem (CID 167799954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).