1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one

C29H28ClFN2O5 — CID 24952749

IUPAC1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)C(=O)N(c2ccccc2F)C3c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C29H28ClFN2O5/c1-36-23-16-19(17-24(37-2)25(23)38-3)27(34)32-14-12-29(13-15-32)26(18-8-10-20(30)11-9-18)33(28(29)35)22-7-5-4-6-21(22)31/h4-11,16-17,26H,12-15H2,1-3H3
InChIKeyFZRDRLMUBSNJHM-UHFFFAOYSA-N
MW539.00 g/mol
LogP5.52
Rot. Bonds6

About 1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one

1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one (PubChem CID 24952749) has the molecular formula C29H28ClFN2O5 and a molecular weight of 539.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one
PubChem CID24952749
Molecular FormulaC29H28ClFN2O5
Molecular Weight539.00 g/mol
Exact Mass538.17
IUPAC Name1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one
SMILESCOc1cc(C(=O)N2CCC3(CC2)C(=O)N(c2ccccc2F)C3c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C29H28ClFN2O5/c1-36-23-16-19(17-24(37-2)25(23)38-3)27(34)32-14-12-29(13-15-32)26(18-8-10-20(30)11-9-18)33(28(29)35)22-7-5-4-6-21(22)31/h4-11,16-17,26H,12-15H2,1-3H3
InChIKeyFZRDRLMUBSNJHM-UHFFFAOYSA-N
XLogP5.52
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.00
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzhydryl-1-phenyl-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 24953455
1-(4-chlorophenyl)-7-(2,6-dimethoxypyridine-3-carbonyl)-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one
CID 24956134
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108544165
[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55586732
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-2-(4-nitrophenyl)-2,7-diazaspiro[3.5]nonan-3-one;4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzonitrile;1-(4-chlorophenyl)-2-(3-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one;methyl 4-[1-(4-chlorophenyl)-7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoate;propan-2-yl 2-benzhydryl-3-oxo-1-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157318734
[3-(4-hydroxyphenyl)-2-(4-methylphenyl)-2,7-diazaspiro[3.5]nonan-7-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 143643962
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088
N-(2,6-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide
CID 126094414

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one (CID 24952749) is 1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one is COc1cc(C(=O)N2CCC3(CC2)C(=O)N(c2ccccc2F)C3c2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one?
The InChIKey is FZRDRLMUBSNJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2O5/c1-36-23-16-19(17-24(37-2)25(23)38-3)27(34)32-14-12-29(13-15-32)26(18-8-10-20(30)11-9-18)33(28(29)35)22-7-5-4-6-21(22)31/h4-11,16-17,26H,12-15H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one?
1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one has a molecular weight of 539.00 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2-fluorophenyl)-7-(3,4,5-trimethoxybenzoyl)-2,7-diazaspiro[3.5]nonan-3-one is sourced from PubChem (CID 24952749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).