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

C20H26N4O3 — CID 112719870

IUPACtert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccc3oc(CC#N)nc3c2)CC1
InChIInChI=1S/C20H26N4O3/c1-20(2,3)27-19(25)24-10-4-9-23(11-12-24)14-15-5-6-17-16(13-15)22-18(26-17)7-8-21/h5-6,13H,4,7,9-12,14H2,1-3H3
InChIKeyVFQMUMXOZNPRQV-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.34
Rot. Bonds3

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

tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate (PubChem CID 112719870) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
PubChem CID112719870
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nametert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccc3oc(CC#N)nc3c2)CC1
InChIInChI=1S/C20H26N4O3/c1-20(2,3)27-19(25)24-10-4-9-23(11-12-24)14-15-5-6-17-16(13-15)22-18(26-17)7-8-21/h5-6,13H,4,7,9-12,14H2,1-3H3
InChIKeyVFQMUMXOZNPRQV-UHFFFAOYSA-N
XLogP3.34
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 112719873
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
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
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-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
CID 37278789
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318
tert-butyl 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepane-1-carboxylate
CID 171130204
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate (CID 112719870) is tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(Cc2ccc3oc(CC#N)nc3c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is VFQMUMXOZNPRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-20(2,3)27-19(25)24-10-4-9-23(11-12-24)14-15-5-6-17-16(13-15)22-18(26-17)7-8-21/h5-6,13H,4,7,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(cyanomethyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 112719870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).