tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate

C27H39FN4O4 — CID 18540134

IUPACtert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIInChI=1S/C27H39FN4O4/c1-27(2,3)35-26(33)32-14-6-12-31(15-16-32)13-7-17-34-21-10-11-22(23(28)19-21)25-29-24(36-30-25)18-20-8-4-5-9-20/h10-11,19-20H,4-9,12-18H2,1-3H3
InChIKeyXKBYIKUZJPQFBI-UHFFFAOYSA-N
MW502.63 g/mol
LogP5.32
Rot. Bonds8

About tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate (PubChem CID 18540134) has the molecular formula C27H39FN4O4 and a molecular weight of 502.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate
PubChem CID18540134
Molecular FormulaC27H39FN4O4
Molecular Weight502.63 g/mol
Exact Mass502.30
IUPAC Nametert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIInChI=1S/C27H39FN4O4/c1-27(2,3)35-26(33)32-14-6-12-31(15-16-32)13-7-17-34-21-10-11-22(23(28)19-21)25-29-24(36-30-25)18-20-8-4-5-9-20/h10-11,19-20H,4-9,12-18H2,1-3H3
InChIKeyXKBYIKUZJPQFBI-UHFFFAOYSA-N
XLogP5.32
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate (CID 18540134) is tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate?
The InChIKey is XKBYIKUZJPQFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN4O4/c1-27(2,3)35-26(33)32-14-6-12-31(15-16-32)13-7-17-34-21-10-11-22(23(28)19-21)25-29-24(36-30-25)18-20-8-4-5-9-20/h10-11,19-20H,4-9,12-18H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate has a molecular weight of 502.63 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 18540134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).