(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone

C25H35FN4O4S — CID 91451185

IUPAC(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
SMILESO=C(C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1)N1CCN(C2CCCCCC2)CC1
InChIInChI=1S/C25H35FN4O4S/c26-20-7-9-22(10-8-20)35(32,33)30-13-11-25(12-14-30)19-23(27-34-25)24(31)29-17-15-28(16-18-29)21-5-3-1-2-4-6-21/h7-10,19,21,27H,1-6,11-18H2
InChIKeyAMDARCQYONIGRE-UHFFFAOYSA-N
MW506.64 g/mol
LogP2.63
Rot. Bonds4

About (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone

(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone (PubChem CID 91451185) has the molecular formula C25H35FN4O4S and a molecular weight of 506.64 g/mol. Its IUPAC name is (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone.

Molecular Properties

Compound Name(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
PubChem CID91451185
Molecular FormulaC25H35FN4O4S
Molecular Weight506.64 g/mol
Exact Mass506.24
IUPAC Name(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
SMILESO=C(C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1)N1CCN(C2CCCCCC2)CC1
InChIInChI=1S/C25H35FN4O4S/c26-20-7-9-22(10-8-20)35(32,33)30-13-11-25(12-14-30)19-23(27-34-25)24(31)29-17-15-28(16-18-29)21-5-3-1-2-4-6-21/h7-10,19,21,27H,1-6,11-18H2
InChIKeyAMDARCQYONIGRE-UHFFFAOYSA-N
XLogP2.63
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 90692190
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1-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]piperidine
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Frequently Asked Questions

What is the IUPAC name of (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?
The IUPAC name of (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone (CID 91451185) is (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone.
What is the SMILES notation for (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?
The canonical SMILES for (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone is O=C(C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1)N1CCN(C2CCCCCC2)CC1.
What is the InChIKey of (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?
The InChIKey is AMDARCQYONIGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O4S/c26-20-7-9-22(10-8-20)35(32,33)30-13-11-25(12-14-30)19-23(27-34-25)24(31)29-17-15-28(16-18-29)21-5-3-1-2-4-6-21/h7-10,19,21,27H,1-6,11-18H2.
What are the key properties of (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone?
(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone has a molecular weight of 506.64 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone is sourced from PubChem (CID 91451185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).