(2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone

C29H28Cl2FN3O3S — CID 171684226

IUPAC(2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone
SMILESO=C(c1cc(Cl)c(F)c(Cl)c1)N1CCC2(CC1)CN(C(=O)c1cccnc1SCc1ccccc1)CCC2O
InChIInChI=1S/C29H28Cl2FN3O3S/c30-22-15-20(16-23(31)25(22)32)27(37)34-13-9-29(10-14-34)18-35(12-8-24(29)36)28(38)21-7-4-11-33-26(21)39-17-19-5-2-1-3-6-19/h1-7,11,15-16,24,36H,8-10,12-14,17-18H2
InChIKeyFURLWKPTPMSCFH-UHFFFAOYSA-N
MW588.53 g/mol
LogP5.95
Rot. Bonds5

About (2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone

(2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone (PubChem CID 171684226) has the molecular formula C29H28Cl2FN3O3S and a molecular weight of 588.53 g/mol. Its IUPAC name is (2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone.

Molecular Properties

Compound Name(2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone
PubChem CID171684226
Molecular FormulaC29H28Cl2FN3O3S
Molecular Weight588.53 g/mol
Exact Mass587.12
IUPAC Name(2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone
SMILESO=C(c1cc(Cl)c(F)c(Cl)c1)N1CCC2(CC1)CN(C(=O)c1cccnc1SCc1ccccc1)CCC2O
InChIInChI=1S/C29H28Cl2FN3O3S/c30-22-15-20(16-23(31)25(22)32)27(37)34-13-9-29(10-14-34)18-35(12-8-24(29)36)28(38)21-7-4-11-33-26(21)39-17-19-5-2-1-3-6-19/h1-7,11,15-16,24,36H,8-10,12-14,17-18H2
InChIKeyFURLWKPTPMSCFH-UHFFFAOYSA-N
XLogP5.95
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone?
The IUPAC name of (2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone (CID 171684226) is (2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone.
What is the SMILES notation for (2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone?
The canonical SMILES for (2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone is O=C(c1cc(Cl)c(F)c(Cl)c1)N1CCC2(CC1)CN(C(=O)c1cccnc1SCc1ccccc1)CCC2O.
What is the InChIKey of (2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone?
The InChIKey is FURLWKPTPMSCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O3S/c30-22-15-20(16-23(31)25(22)32)27(37)34-13-9-29(10-14-34)18-35(12-8-24(29)36)28(38)21-7-4-11-33-26(21)39-17-19-5-2-1-3-6-19/h1-7,11,15-16,24,36H,8-10,12-14,17-18H2.
What are the key properties of (2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone?
(2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone has a molecular weight of 588.53 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone is sourced from PubChem (CID 171684226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).