tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate

C23H31FN2O5 — CID 167911032

IUPACtert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)CCOCC1
InChIInChI=1S/C23H31FN2O5/c1-22(2,3)31-21(29)23(9-15-30-16-10-23)20(28)26-12-4-11-25(13-14-26)19(27)17-5-7-18(24)8-6-17/h5-8H,4,9-16H2,1-3H3
InChIKeyAIEMHAQQYVDPJF-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate

tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate (PubChem CID 167911032) has the molecular formula C23H31FN2O5 and a molecular weight of 434.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate
PubChem CID167911032
Molecular FormulaC23H31FN2O5
Molecular Weight434.51 g/mol
Exact Mass434.22
IUPAC Nametert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)CCOCC1
InChIInChI=1S/C23H31FN2O5/c1-22(2,3)31-21(29)23(9-15-30-16-10-23)20(28)26-12-4-11-25(13-14-26)19(27)17-5-7-18(24)8-6-17/h5-8H,4,9-16H2,1-3H3
InChIKeyAIEMHAQQYVDPJF-UHFFFAOYSA-N
XLogP2.64
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate (CID 167911032) is tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate is CC(C)(C)OC(=O)C1(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate?
The InChIKey is AIEMHAQQYVDPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O5/c1-22(2,3)31-21(29)23(9-15-30-16-10-23)20(28)26-12-4-11-25(13-14-26)19(27)17-5-7-18(24)8-6-17/h5-8H,4,9-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate?
tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate has a molecular weight of 434.51 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]oxane-4-carboxylate is sourced from PubChem (CID 167911032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).