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

C21H23BrN2O3 — CID 139532247

IUPAC3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCOCC3)c1
InChIInChI=1S/C21H23BrN2O3/c1-26-19-4-2-3-16(13-19)14-24-20(25)23(18-7-5-17(22)6-8-18)15-21(24)9-11-27-12-10-21/h2-8,13H,9-12,14-15H2,1H3
InChIKeyHRZOBKMWNGQPOK-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.45
Rot. Bonds4

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

3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 139532247) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
PubChem CID139532247
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCOCC3)c1
InChIInChI=1S/C21H23BrN2O3/c1-26-19-4-2-3-16(13-19)14-24-20(25)23(18-7-5-17(22)6-8-18)15-21(24)9-11-27-12-10-21/h2-8,13H,9-12,14-15H2,1H3
InChIKeyHRZOBKMWNGQPOK-UHFFFAOYSA-N
XLogP4.45
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922080
3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;methyl 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate;methyl carbonochloridate
CID 160861051
3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-N-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxamide;3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;N-methylcarbamoyl chloride
CID 157275819
1-[(3-methoxyphenyl)methyl]-N-methyl-2-oxo-3-(4-pyrazolidin-4-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 155922035
1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 139532326
3-(4-bromophenyl)-8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;8-(2-hydroxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 161403764
1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
CID 139532240
1-[(3-methoxyphenyl)methyl]-8-(oxetane-3-carbonyl)-3-(5-pyrazolidin-4-yl-2-pyridinyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922134
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
CID 139532362
1-[(3-methoxyphenyl)methyl]-3-(4-pyrazolidin-4-ylphenyl)-8-(pyrazolo[1,5-a]pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 155922118
4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one
CID 139532433
(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440237

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one (CID 139532247) is 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one is COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCOCC3)c1.
What is the InChIKey of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is HRZOBKMWNGQPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-26-19-4-2-3-16(13-19)14-24-20(25)23(18-7-5-17(22)6-8-18)15-21(24)9-11-27-12-10-21/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 431.33 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 139532247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).