tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate

C20H26FN3O3 — CID 78903605

IUPACtert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1
InChIInChI=1S/C20H26FN3O3/c1-20(2,3)27-19(25)24-10-4-9-23(11-12-24)14-18-22-13-17(26-18)15-5-7-16(21)8-6-15/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyRVMOJIOJQPGNIK-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate (PubChem CID 78903605) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate
PubChem CID78903605
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Nametert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1
InChIInChI=1S/C20H26FN3O3/c1-20(2,3)27-19(25)24-10-4-9-23(11-12-24)14-18-22-13-17(26-18)15-5-7-16(21)8-6-15/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyRVMOJIOJQPGNIK-UHFFFAOYSA-N
XLogP3.92
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3-oxazole
CID 48631704
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
tert-butyl 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1-carboxylate
CID 171130204
tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 112719873
tert-butyl 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 177335680
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 178131740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate (CID 78903605) is tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1.
What is the InChIKey of tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is RVMOJIOJQPGNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-20(2,3)27-19(25)24-10-4-9-23(11-12-24)14-18-22-13-17(26-18)15-5-7-16(21)8-6-15/h5-8,13H,4,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 78903605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).