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

C25H31N3O3 — CID 112719873

IUPACtert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
SMILESCc1ccc(-c2nc3cc(CN4CCCN(C(=O)OC(C)(C)C)CC4)ccc3o2)cc1
InChIInChI=1S/C25H31N3O3/c1-18-6-9-20(10-7-18)23-26-21-16-19(8-11-22(21)30-23)17-27-12-5-13-28(15-14-27)24(29)31-25(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3
InChIKeyIKMUQQYUEVCHFM-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.25
Rot. Bonds3

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

tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate (PubChem CID 112719873) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
PubChem CID112719873
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nametert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
SMILESCc1ccc(-c2nc3cc(CN4CCCN(C(=O)OC(C)(C)C)CC4)ccc3o2)cc1
InChIInChI=1S/C25H31N3O3/c1-18-6-9-20(10-7-18)23-26-21-16-19(8-11-22(21)30-23)17-27-12-5-13-28(15-14-27)24(29)31-25(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3
InChIKeyIKMUQQYUEVCHFM-UHFFFAOYSA-N
XLogP5.25
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 112719870
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-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
CID 2825944
tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate
CID 110406385
tritert-butyl 11-[[3-methoxycarbonyl-4-[[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 155617500
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate
CID 88888618
tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate
CID 15305114
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate (CID 112719873) is tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate is Cc1ccc(-c2nc3cc(CN4CCCN(C(=O)OC(C)(C)C)CC4)ccc3o2)cc1.
What is the InChIKey of tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is IKMUQQYUEVCHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-6-9-20(10-7-18)23-26-21-16-19(8-11-22(21)30-23)17-27-12-5-13-28(15-14-27)24(29)31-25(2,3)4/h6-11,16H,5,12-15,17H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 112719873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).