[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone

C28H32FN3O6 — CID 42820826

IUPAC[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC2(CC1)OCC(C(=O)N1CCCC1)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H32FN3O6/c1-36-22-6-5-7-23(37-2)24(22)27(35)31-16-12-28(13-17-31)32(25(33)19-8-10-20(29)11-9-19)21(18-38-28)26(34)30-14-3-4-15-30/h5-11,21H,3-4,12-18H2,1-2H3
InChIKeyMCGJLVCZIUNFIH-UHFFFAOYSA-N
MW525.58 g/mol
LogP2.94
Rot. Bonds5

About [8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone

[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42820826) has the molecular formula C28H32FN3O6 and a molecular weight of 525.58 g/mol. Its IUPAC name is [8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID42820826
Molecular FormulaC28H32FN3O6
Molecular Weight525.58 g/mol
Exact Mass525.23
IUPAC Name[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC2(CC1)OCC(C(=O)N1CCCC1)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H32FN3O6/c1-36-22-6-5-7-23(37-2)24(22)27(35)31-16-12-28(13-17-31)32(25(33)19-8-10-20(29)11-9-19)21(18-38-28)26(34)30-14-3-4-15-30/h5-11,21H,3-4,12-18H2,1-2H3
InChIKeyMCGJLVCZIUNFIH-UHFFFAOYSA-N
XLogP2.94
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
CID 71955942
cyclobutyl-[4-(4-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 71956163
[(3R)-8-(2-methylbenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 93137842
[(3R)-8-(3-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 93136845
(3R)-4-(4-fluorobenzoyl)-8-(3-methoxybenzoyl)-N-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136825
[8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 42820824
ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 71956122
N-ethyl-4,8-bis(4-fluorobenzoyl)-N-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820767
N-butan-2-yl-4-(4-fluorobenzoyl)-8-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71955960
[(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 93019040
(3R)-8-(4-fluorobenzoyl)-N-(furan-2-ylmethyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144522
[(3R)-4,8-bis(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 93137608

Frequently Asked Questions

What is the IUPAC name of [8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone (CID 42820826) is [8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone is COc1cccc(OC)c1C(=O)N1CCC2(CC1)OCC(C(=O)N1CCCC1)N2C(=O)c1ccc(F)cc1.
What is the InChIKey of [8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MCGJLVCZIUNFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O6/c1-36-22-6-5-7-23(37-2)24(22)27(35)31-16-12-28(13-17-31)32(25(33)19-8-10-20(29)11-9-19)21(18-38-28)26(34)30-14-3-4-15-30/h5-11,21H,3-4,12-18H2,1-2H3.
What are the key properties of [8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone?
[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 525.58 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42820826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).