N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide

C29H34BrFN2O4 — CID 171698874

IUPACN-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide
SMILESCOc1cc(Br)ccc1CC(=O)N1CCC2(CCC(NC(=O)c3ccc(OCC4CC4)c(F)c3)CC2)C1
InChIInChI=1S/C29H34BrFN2O4/c1-36-26-16-22(30)6-4-20(26)15-27(34)33-13-12-29(18-33)10-8-23(9-11-29)32-28(35)21-5-7-25(24(31)14-21)37-17-19-2-3-19/h4-7,14,16,19,23H,2-3,8-13,15,17-18H2,1H3,(H,32,35)
InChIKeyKRZBNUXJHORVGR-UHFFFAOYSA-N
MW573.50 g/mol
LogP5.52
Rot. Bonds8

About N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide

N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide (PubChem CID 171698874) has the molecular formula C29H34BrFN2O4 and a molecular weight of 573.50 g/mol. Its IUPAC name is N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide
PubChem CID171698874
Molecular FormulaC29H34BrFN2O4
Molecular Weight573.50 g/mol
Exact Mass572.17
IUPAC NameN-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide
SMILESCOc1cc(Br)ccc1CC(=O)N1CCC2(CCC(NC(=O)c3ccc(OCC4CC4)c(F)c3)CC2)C1
InChIInChI=1S/C29H34BrFN2O4/c1-36-26-16-22(30)6-4-20(26)15-27(34)33-13-12-29(18-33)10-8-23(9-11-29)32-28(35)21-5-7-25(24(31)14-21)37-17-19-2-3-19/h4-7,14,16,19,23H,2-3,8-13,15,17-18H2,1H3,(H,32,35)
InChIKeyKRZBNUXJHORVGR-UHFFFAOYSA-N
XLogP5.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-methoxyphenyl)-N-cyclobutylacetamide
CID 155293567
2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 155293571
1-(azetidin-1-yl)-2-(4-bromo-2-methoxyphenyl)ethanone
CID 155293575
N-cyclopentyl-4-fluoro-3-methoxybenzamide
CID 80948074
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016
N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-4-methoxybenzamide
CID 60736763
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-fluoro-4-methoxybenzamide
CID 86832844
3-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]benzamide
CID 119763945
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108559154
3-[(5-bromo-2-methoxyphenyl)methoxy]-N-cyclopropylbenzamide
CID 55864621
N-cyclopropyl-3-ethyl-4-methoxybenzamide
CID 110761892
N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108935670

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide?
The IUPAC name of N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide (CID 171698874) is N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide.
What is the SMILES notation for N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide?
The canonical SMILES for N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide is COc1cc(Br)ccc1CC(=O)N1CCC2(CCC(NC(=O)c3ccc(OCC4CC4)c(F)c3)CC2)C1.
What is the InChIKey of N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide?
The InChIKey is KRZBNUXJHORVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrFN2O4/c1-36-26-16-22(30)6-4-20(26)15-27(34)33-13-12-29(18-33)10-8-23(9-11-29)32-28(35)21-5-7-25(24(31)14-21)37-17-19-2-3-19/h4-7,14,16,19,23H,2-3,8-13,15,17-18H2,1H3,(H,32,35).
What are the key properties of N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide?
N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide has a molecular weight of 573.50 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-bromo-2-methoxyphenyl)acetyl]-2-azaspiro[4.5]decan-8-yl]-4-(cyclopropylmethoxy)-3-fluorobenzamide is sourced from PubChem (CID 171698874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).