benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate

C26H29FN4O6S — CID 91517962

IUPACbenzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)C2=CC3(CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ON2)CC1
InChIInChI=1S/C26H29FN4O6S/c27-21-6-8-22(9-7-21)38(34,35)31-12-10-26(11-13-31)18-23(28-37-26)24(32)29-14-16-30(17-15-29)25(33)36-19-20-4-2-1-3-5-20/h1-9,18,28H,10-17,19H2
InChIKeyFYHAJINVQMYEJX-UHFFFAOYSA-N
MW544.61 g/mol
LogP2.25
Rot. Bonds5

About benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate

benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate (PubChem CID 91517962) has the molecular formula C26H29FN4O6S and a molecular weight of 544.61 g/mol. Its IUPAC name is benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate
PubChem CID91517962
Molecular FormulaC26H29FN4O6S
Molecular Weight544.61 g/mol
Exact Mass544.18
IUPAC Namebenzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)C2=CC3(CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ON2)CC1
InChIInChI=1S/C26H29FN4O6S/c27-21-6-8-22(9-7-21)38(34,35)31-12-10-26(11-13-31)18-23(28-37-26)24(32)29-14-16-30(17-15-29)25(33)36-19-20-4-2-1-3-5-20/h1-9,18,28H,10-17,19H2
InChIKeyFYHAJINVQMYEJX-UHFFFAOYSA-N
XLogP2.25
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazine-1-carboxylate
CID 67392481
[8-(4-Fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 90852734
[4-(3-Phenylpropyl)piperazin-1-yl]-[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91259569
8-(4-fluorophenyl)sulfonyl-N-(2-phenylmethoxycyclopentyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91351009
Benzyl [4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl] carbonate
CID 91422756

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate (CID 91517962) is benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C(=O)C2=CC3(CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ON2)CC1.
What is the InChIKey of benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is FYHAJINVQMYEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O6S/c27-21-6-8-22(9-7-21)38(34,35)31-12-10-26(11-13-31)18-23(28-37-26)24(32)29-14-16-30(17-15-29)25(33)36-19-20-4-2-1-3-5-20/h1-9,18,28H,10-17,19H2.
What are the key properties of benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate?
benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 91517962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).