(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C26H28FN3O4S — CID 123137025

IUPAC(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(C1=CC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H28FN3O4S/c27-23-8-6-21(7-9-23)22-10-14-29(15-11-22)25(31)24-18-26(34-28-24)12-16-30(17-13-26)35(32,33)19-20-4-2-1-3-5-20/h1-10,18,28H,11-17,19H2
InChIKeyKHJXNDPJXRNOLQ-UHFFFAOYSA-N
MW497.59 g/mol
LogP3.22
Rot. Bonds5

About (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 123137025) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID123137025
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(C1=CC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H28FN3O4S/c27-23-8-6-21(7-9-23)22-10-14-29(15-11-22)25(31)24-18-26(34-28-24)12-16-30(17-13-26)35(32,33)19-20-4-2-1-3-5-20/h1-10,18,28H,11-17,19H2
InChIKeyKHJXNDPJXRNOLQ-UHFFFAOYSA-N
XLogP3.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone 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

(4-Benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 90792437
[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-benzylsulfonyl-4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbaldehyde
CID 90991260
[4-(3-Phenylpropyl)piperazin-1-yl]-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91091335
N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91178972
N-[2-(dimethylamino)ethyl]-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91197085
N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91206587
8-(4-fluorophenyl)sulfonyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91302575
8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91410672
2-(3,4-Difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone
CID 91550638
8-benzylsulfonyl-N-[2-(3-fluorophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91555377
N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide
CID 90702871

Frequently Asked Questions

What is the IUPAC name of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 123137025) is (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(C1=CC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)ON1)N1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is KHJXNDPJXRNOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c27-23-8-6-21(7-9-23)22-10-14-29(15-11-22)25(31)24-18-26(34-28-24)12-16-30(17-13-26)35(32,33)19-20-4-2-1-3-5-20/h1-10,18,28H,11-17,19H2.
What are the key properties of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 497.59 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 123137025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).