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

C25H35FN4O4S — CID 67393654

IUPAC(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone
SMILESO=C(C1=NOC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1)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/h7-10,21H,1-6,11-19H2
InChIKeyHDPPLEXBCIKKLK-UHFFFAOYSA-N
MW506.64 g/mol
LogP2.99
Rot. Bonds4

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

(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone (PubChem CID 67393654) 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-2-en-3-yl]methanone.

Molecular Properties

Compound Name(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone
PubChem CID67393654
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-2-en-3-yl]methanone
SMILESO=C(C1=NOC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1)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/h7-10,21H,1-6,11-19H2
InChIKeyHDPPLEXBCIKKLK-UHFFFAOYSA-N
XLogP2.99
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91451185
(4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone
CID 46212881
(5S)-N-(cyclopropylmethyl)-7-(4-fluorophenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491251
(4-cyclopentylpiperazin-1-yl)-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanone
CID 110246552
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
[4-(2-methylphenyl)piperazin-1-yl]-(8-thiophen-2-ylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)methanone;8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 157185477
1-(4-fluorophenyl)sulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 90483648
(5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491791
(4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone
CID 67393191
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
8-(4-fluorophenyl)sulfonyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decane
CID 169144154
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885

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-2-en-3-yl]methanone?
The IUPAC name of (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone (CID 67393654) is (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-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-2-en-3-yl]methanone?
The canonical SMILES for (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone is O=C(C1=NOC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1)N1CCN(C2CCCCCC2)CC1.
What is the InChIKey of (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone?
The InChIKey is HDPPLEXBCIKKLK-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/h7-10,21H,1-6,11-19H2.
What are the key properties of (4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone?
(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone has a molecular weight of 506.64 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 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-2-en-3-yl]methanone is sourced from PubChem (CID 67393654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).