[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate

C24H28FN3O3 — CID 69278079

IUPAC[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate
SMILESCC(C)(C)c1ccc(C2=NOC3(CCN(OC(=O)Nc4cccc(F)c4)CC3)C2)cc1
InChIInChI=1S/C24H28FN3O3/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(31-27-21)11-13-28(14-12-24)30-22(29)26-20-6-4-5-19(25)15-20/h4-10,15H,11-14,16H2,1-3H3,(H,26,29)
InChIKeyBOUQNUMTCGOKHX-UHFFFAOYSA-N
MW425.50 g/mol
LogP5.25
Rot. Bonds3

About [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate

[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate (PubChem CID 69278079) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate
PubChem CID69278079
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate
SMILESCC(C)(C)c1ccc(C2=NOC3(CCN(OC(=O)Nc4cccc(F)c4)CC3)C2)cc1
InChIInChI=1S/C24H28FN3O3/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(31-27-21)11-13-28(14-12-24)30-22(29)26-20-6-4-5-19(25)15-20/h4-10,15H,11-14,16H2,1-3H3,(H,26,29)
InChIKeyBOUQNUMTCGOKHX-UHFFFAOYSA-N
XLogP5.25
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate?
The IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate (CID 69278079) is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate.
What is the SMILES notation for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate?
The canonical SMILES for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate is CC(C)(C)c1ccc(C2=NOC3(CCN(OC(=O)Nc4cccc(F)c4)CC3)C2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate?
The InChIKey is BOUQNUMTCGOKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(31-27-21)11-13-28(14-12-24)30-22(29)26-20-6-4-5-19(25)15-20/h4-10,15H,11-14,16H2,1-3H3,(H,26,29).
What are the key properties of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate?
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate has a molecular weight of 425.50 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 69278079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).