methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate

C21H26F2N2O4 — CID 118562324

IUPACmethyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate
SMILESCOC(=O)CCN1CCC2(CC1)CN(C(=O)c1c(F)cccc1F)CC1(CC1)O2
InChIInChI=1S/C21H26F2N2O4/c1-28-17(26)5-10-24-11-8-21(9-12-24)14-25(13-20(29-21)6-7-20)19(27)18-15(22)3-2-4-16(18)23/h2-4H,5-14H2,1H3
InChIKeyKXLUZUYCCAVEFH-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.37
Rot. Bonds4

About methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate

methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate (PubChem CID 118562324) has the molecular formula C21H26F2N2O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate
PubChem CID118562324
Molecular FormulaC21H26F2N2O4
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Namemethyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate
SMILESCOC(=O)CCN1CCC2(CC1)CN(C(=O)c1c(F)cccc1F)CC1(CC1)O2
InChIInChI=1S/C21H26F2N2O4/c1-28-17(26)5-10-24-11-8-21(9-12-24)14-25(13-20(29-21)6-7-20)19(27)18-15(22)3-2-4-16(18)23/h2-4H,5-14H2,1H3
InChIKeyKXLUZUYCCAVEFH-UHFFFAOYSA-N
XLogP2.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate with MolForge

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Related Compounds

(2-fluorophenyl)-[8-[2-(6-methoxy-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone
CID 118562219
(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2,6-difluorophenyl)methanone
CID 73212667
(2-fluorophenyl)-[8-[2-(3-fluoro-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-12-yl]methanone;1-[9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]propan-1-one
CID 118562460
(2,6-difluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 111439654
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981277
(2,6-difluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707647
bis(methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate);hydrochloride
CID 68755108
methyl 3-[(2-bromo-6-fluorobenzoyl)amino]propanoate
CID 115678601
methyl 4-(4-hydroxy-4-phenylpiperidin-1-yl)butanoate
CID 122138914
methyl 3-(3-hydroxy-3-methylpyrrolidin-1-yl)propanoate
CID 103729366
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119756685
(2,6-difluorophenyl)-[4-(ethylamino)piperidin-1-yl]methanone
CID 54923672

Frequently Asked Questions

What is the IUPAC name of methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate?
The IUPAC name of methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate (CID 118562324) is methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate.
What is the SMILES notation for methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate?
The canonical SMILES for methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate is COC(=O)CCN1CCC2(CC1)CN(C(=O)c1c(F)cccc1F)CC1(CC1)O2.
What is the InChIKey of methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate?
The InChIKey is KXLUZUYCCAVEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O4/c1-28-17(26)5-10-24-11-8-21(9-12-24)14-25(13-20(29-21)6-7-20)19(27)18-15(22)3-2-4-16(18)23/h2-4H,5-14H2,1H3.
What are the key properties of methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate?
methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate has a molecular weight of 408.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[12-(2,6-difluorobenzoyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl]propanoate is sourced from PubChem (CID 118562324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).