[(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

C24H34FN3O4 — CID 93019040

IUPAC[(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCN1CCN(C(=O)[C@@H]2COC3(CCC(C)CC3)N2C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H34FN3O4/c1-18-7-9-24(10-8-18)28(22(29)19-3-5-20(25)6-4-19)21(17-32-24)23(30)27-13-11-26(12-14-27)15-16-31-2/h3-6,18,21H,7-17H2,1-2H3/t18?,21-,24?/m0/s1
InChIKeyDXDSDNYIBIEQOB-VZQLXNMESA-N
MW447.55 g/mol
LogP2.36
Rot. Bonds5

About [(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone

[(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (PubChem CID 93019040) has the molecular formula C24H34FN3O4 and a molecular weight of 447.55 g/mol. Its IUPAC name is [(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
PubChem CID93019040
Molecular FormulaC24H34FN3O4
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name[(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
SMILESCOCCN1CCN(C(=O)[C@@H]2COC3(CCC(C)CC3)N2C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H34FN3O4/c1-18-7-9-24(10-8-18)28(22(29)19-3-5-20(25)6-4-19)21(17-32-24)23(30)27-13-11-26(12-14-27)15-16-31-2/h3-6,18,21H,7-17H2,1-2H3/t18?,21-,24?/m0/s1
InChIKeyDXDSDNYIBIEQOB-VZQLXNMESA-N
XLogP2.36
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethylpiperazin-1-yl)-[(3S)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]methanone
CID 93019323
(3R)-4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93144270
4-(3,5-difluorobenzoyl)-N-(2-methoxyethyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71830358
4-(4-fluorobenzoyl)-N,8-dimethyl-N-(1-methylpiperidin-4-yl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 46110668
N-tert-butyl-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 46110649
[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 42820826
1-[4-[(3S)-4-(3-chlorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperazin-1-yl]ethanone
CID 93144477
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
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657947
[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
cyclobutyl-[4-(4-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 71956163

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone (CID 93019040) is [(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is COCCN1CCN(C(=O)[C@@H]2COC3(CCC(C)CC3)N2C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
The InChIKey is DXDSDNYIBIEQOB-VZQLXNMESA-N. The full InChI is InChI=1S/C24H34FN3O4/c1-18-7-9-24(10-8-18)28(22(29)19-3-5-20(25)6-4-19)21(17-32-24)23(30)27-13-11-26(12-14-27)15-16-31-2/h3-6,18,21H,7-17H2,1-2H3/t18?,21-,24?/m0/s1.
What are the key properties of [(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone?
[(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone has a molecular weight of 447.55 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 93019040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).