[8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone

C28H31FN4O6 — CID 42820824

IUPAC[8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2COC3(CCN(C(=O)c4ccc5c(c4)OCO5)CC3)N2C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN4O6/c1-30-12-14-32(15-13-30)27(36)22-17-39-28(33(22)26(35)19-2-5-21(29)6-3-19)8-10-31(11-9-28)25(34)20-4-7-23-24(16-20)38-18-37-23/h2-7,16,22H,8-15,17-18H2,1H3
InChIKeyNHMCOTVMNFPWBL-UHFFFAOYSA-N
MW538.58 g/mol
LogP1.80
Rot. Bonds3

About [8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone

[8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 42820824) has the molecular formula C28H31FN4O6 and a molecular weight of 538.58 g/mol. Its IUPAC name is [8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID42820824
Molecular FormulaC28H31FN4O6
Molecular Weight538.58 g/mol
Exact Mass538.22
IUPAC Name[8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2COC3(CCN(C(=O)c4ccc5c(c4)OCO5)CC3)N2C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN4O6/c1-30-12-14-32(15-13-30)27(36)22-17-39-28(33(22)26(35)19-2-5-21(29)6-3-19)8-10-31(11-9-28)25(34)20-4-7-23-24(16-20)38-18-37-23/h2-7,16,22H,8-15,17-18H2,1H3
InChIKeyNHMCOTVMNFPWBL-UHFFFAOYSA-N
XLogP1.80
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 98421041
[(3R)-8-(3-chlorobenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 93136845
8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820937
N-ethyl-4,8-bis(4-fluorobenzoyl)-N-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820767
[8-(2,6-dimethoxybenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-pyrrolidin-1-ylmethanone
CID 42820826
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)-4,8-bis(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-morpholin-4-ylmethanone
CID 93137608
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 98421005
[(3S)-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decan-3-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 93019040
N-cyclopropyl-4-(4-fluorobenzoyl)-8-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71830174
1-[(3R)-4-benzoyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 93019050
ethyl 1-[4-(4-fluorobenzoyl)-8-(2-methylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 71956122

Frequently Asked Questions

What is the IUPAC name of [8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [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) is [8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2COC3(CCN(C(=O)c4ccc5c(c4)OCO5)CC3)N2C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is NHMCOTVMNFPWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O6/c1-30-12-14-32(15-13-30)27(36)22-17-39-28(33(22)26(35)19-2-5-21(29)6-3-19)8-10-31(11-9-28)25(34)20-4-7-23-24(16-20)38-18-37-23/h2-7,16,22H,8-15,17-18H2,1H3.
What are the key properties of [8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone?
[8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 538.58 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1,3-benzodioxole-5-carbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 42820824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).