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

C26H29FN4O7S — CID 91422756

IUPACbenzyl [4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl] carbonate
SMILESO=C(OCc1ccccc1)ON1CCN(C(=O)C2=CC3(CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ON2)CC1
InChIInChI=1S/C26H29FN4O7S/c27-21-6-8-22(9-7-21)39(34,35)31-12-10-26(11-13-31)18-23(28-38-26)24(32)29-14-16-30(17-15-29)37-25(33)36-19-20-4-2-1-3-5-20/h1-9,18,28H,10-17,19H2
InChIKeyAQVILQFPAKFEFC-UHFFFAOYSA-N
MW560.60 g/mol
LogP2.18
Rot. Bonds6

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

benzyl [4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl] carbonate (PubChem CID 91422756) has the molecular formula C26H29FN4O7S and a molecular weight of 560.60 g/mol. Its IUPAC name is benzyl [4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl] carbonate.

Molecular Properties

Compound Namebenzyl [4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl] carbonate
PubChem CID91422756
Molecular FormulaC26H29FN4O7S
Molecular Weight560.60 g/mol
Exact Mass560.17
IUPAC Namebenzyl [4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl] carbonate
SMILESO=C(OCc1ccccc1)ON1CCN(C(=O)C2=CC3(CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ON2)CC1
InChIInChI=1S/C26H29FN4O7S/c27-21-6-8-22(9-7-21)39(34,35)31-12-10-26(11-13-31)18-23(28-38-26)24(32)29-14-16-30(17-15-29)37-25(33)36-19-20-4-2-1-3-5-20/h1-9,18,28H,10-17,19H2
InChIKeyAQVILQFPAKFEFC-UHFFFAOYSA-N
XLogP2.18
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Benzyl [4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl] carbonate
CID 69772797
[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
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]piperazine-1-carboxylate
CID 91517962

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]piperazin-1-yl] carbonate?
The IUPAC name of benzyl [4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl] carbonate (CID 91422756) is benzyl [4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl] carbonate.
What is the SMILES notation for benzyl [4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl] carbonate?
The canonical SMILES for benzyl [4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl] carbonate is O=C(OCc1ccccc1)ON1CCN(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]piperazin-1-yl] carbonate?
The InChIKey is AQVILQFPAKFEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O7S/c27-21-6-8-22(9-7-21)39(34,35)31-12-10-26(11-13-31)18-23(28-38-26)24(32)29-14-16-30(17-15-29)37-25(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]piperazin-1-yl] carbonate?
benzyl [4-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl] carbonate has a molecular weight of 560.60 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]piperazin-1-yl] carbonate is sourced from PubChem (CID 91422756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).