(4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone

C24H34FN3O3S — CID 46212881

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone
SMILESO=C(C1CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C24H34FN3O3S/c25-20-5-7-22(8-6-20)32(30,31)28-13-9-24(10-14-28)17-19(18-24)23(29)27-12-2-11-26(15-16-27)21-3-1-4-21/h5-8,19,21H,1-4,9-18H2
InChIKeyMIMDBOKIXSMRLH-UHFFFAOYSA-N
MW463.62 g/mol
LogP3.09
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone (PubChem CID 46212881) has the molecular formula C24H34FN3O3S and a molecular weight of 463.62 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone
PubChem CID46212881
Molecular FormulaC24H34FN3O3S
Molecular Weight463.62 g/mol
Exact Mass463.23
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone
SMILESO=C(C1CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C24H34FN3O3S/c25-20-5-7-22(8-6-20)32(30,31)28-13-9-24(10-14-28)17-19(18-24)23(29)27-12-2-11-26(15-16-27)21-3-1-4-21/h5-8,19,21H,1-4,9-18H2
InChIKeyMIMDBOKIXSMRLH-UHFFFAOYSA-N
XLogP3.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 90973714
(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91451185
(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone
CID 67393654
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 17430356
1-[2-(4-cyclobutylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-2-pyridin-4-ylethanone
CID 59333116
1-(4-fluorophenyl)sulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 90483648
[1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 55406673
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]piperidine
CID 63169006
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400137

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone (CID 46212881) is (4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone is O=C(C1CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone?
The InChIKey is MIMDBOKIXSMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O3S/c25-20-5-7-22(8-6-20)32(30,31)28-13-9-24(10-14-28)17-19(18-24)23(29)27-12-2-11-26(15-16-27)21-3-1-4-21/h5-8,19,21H,1-4,9-18H2.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone has a molecular weight of 463.62 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone is sourced from PubChem (CID 46212881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).