[8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone

C28H25Cl2FN2O4 — CID 171698895

IUPAC[8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone
SMILESO=C(c1cc(Cl)c(F)c(Cl)c1)N1CCCC2(C1)CN(C(=O)c1ccccc1Oc1ccccc1)CCO2
InChIInChI=1S/C28H25Cl2FN2O4/c29-22-15-19(16-23(30)25(22)31)26(34)32-12-6-11-28(17-32)18-33(13-14-36-28)27(35)21-9-4-5-10-24(21)37-20-7-2-1-3-8-20/h1-5,7-10,15-16H,6,11-14,17-18H2
InChIKeyQXIBNCXJFURAMY-UHFFFAOYSA-N
MW543.42 g/mol
LogP6.07
Rot. Bonds4

About [8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone

[8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone (PubChem CID 171698895) has the molecular formula C28H25Cl2FN2O4 and a molecular weight of 543.42 g/mol. Its IUPAC name is [8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone
PubChem CID171698895
Molecular FormulaC28H25Cl2FN2O4
Molecular Weight543.42 g/mol
Exact Mass542.12
IUPAC Name[8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone
SMILESO=C(c1cc(Cl)c(F)c(Cl)c1)N1CCCC2(C1)CN(C(=O)c1ccccc1Oc1ccccc1)CCO2
InChIInChI=1S/C28H25Cl2FN2O4/c29-22-15-19(16-23(30)25(22)31)26(34)32-12-6-11-28(17-32)18-33(13-14-36-28)27(35)21-9-4-5-10-24(21)37-20-7-2-1-3-8-20/h1-5,7-10,15-16H,6,11-14,17-18H2
InChIKeyQXIBNCXJFURAMY-UHFFFAOYSA-N
XLogP6.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.42
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-1-(2-phenoxybenzoyl)piperidine-3-carboxamide
CID 129485563
3-methyl-7-(2-phenoxybenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56886874
(2-chlorophenyl)-(1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone
CID 97449217
3-oxa-9-azaspiro[5.5]undecan-9-yl-(2-phenoxyphenyl)methanone
CID 91784088
(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-(2-phenoxyphenyl)methanone
CID 90537313
(4-methyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 134073617
[(6R)-8-methyl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 95043133
4-(4-fluorophenyl)-8-(2-methoxybenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999569
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(2-phenoxyphenyl)methanone
CID 70737813
(4-chloro-2-hydroxyphenyl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 90648268
(3-methoxyphenyl)-[4-(2-phenoxybenzoyl)piperazin-1-yl]methanone
CID 46546142
8-benzoyl-4-(4-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999581

Frequently Asked Questions

What is the IUPAC name of [8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone?
The IUPAC name of [8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone (CID 171698895) is [8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone.
What is the SMILES notation for [8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone?
The canonical SMILES for [8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone is O=C(c1cc(Cl)c(F)c(Cl)c1)N1CCCC2(C1)CN(C(=O)c1ccccc1Oc1ccccc1)CCO2.
What is the InChIKey of [8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone?
The InChIKey is QXIBNCXJFURAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN2O4/c29-22-15-19(16-23(30)25(22)31)26(34)32-12-6-11-28(17-32)18-33(13-14-36-28)27(35)21-9-4-5-10-24(21)37-20-7-2-1-3-8-20/h1-5,7-10,15-16H,6,11-14,17-18H2.
What are the key properties of [8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone?
[8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone has a molecular weight of 543.42 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3,5-dichloro-4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-(2-phenoxyphenyl)methanone is sourced from PubChem (CID 171698895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).