8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C18H23BrN2O4 — CID 166330446

IUPAC8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCOc1ccc(CCC(=O)N2CCC3(CC2)CN(C)C(=O)O3)cc1Br
InChIInChI=1S/C18H23BrN2O4/c1-20-12-18(25-17(20)23)7-9-21(10-8-18)16(22)6-4-13-3-5-15(24-2)14(19)11-13/h3,5,11H,4,6-10,12H2,1-2H3
InChIKeyDHTXLHWTIXCHCW-UHFFFAOYSA-N
MW411.30 g/mol
LogP2.83
Rot. Bonds4

About 8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 166330446) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is 8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID166330446
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCOc1ccc(CCC(=O)N2CCC3(CC2)CN(C)C(=O)O3)cc1Br
InChIInChI=1S/C18H23BrN2O4/c1-20-12-18(25-17(20)23)7-9-21(10-8-18)16(22)6-4-13-3-5-15(24-2)14(19)11-13/h3,5,11H,4,6-10,12H2,1-2H3
InChIKeyDHTXLHWTIXCHCW-UHFFFAOYSA-N
XLogP2.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 95724380
1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259401
4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione
CID 66084113
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
3-(3-bromo-4-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 38492414
3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81196735
3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one
CID 86958356
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)acetamide
CID 70714919
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 166330446) is 8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is COc1ccc(CCC(=O)N2CCC3(CC2)CN(C)C(=O)O3)cc1Br.
What is the InChIKey of 8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is DHTXLHWTIXCHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-20-12-18(25-17(20)23)7-9-21(10-8-18)16(22)6-4-13-3-5-15(24-2)14(19)11-13/h3,5,11H,4,6-10,12H2,1-2H3.
What are the key properties of 8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 411.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 166330446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).