4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

C26H30FN3O6 — CID 134845670

IUPAC4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2N(C(=O)c3cc([N+](=O)[O-])ccc3F)C3(CCCCC3)OC2(C)C)cc1
InChIInChI=1S/C26H30FN3O6/c1-25(2)22(23(31)28-16-17-7-10-19(35-3)11-8-17)29(26(36-25)13-5-4-6-14-26)24(32)20-15-18(30(33)34)9-12-21(20)27/h7-12,15,22H,4-6,13-14,16H2,1-3H3,(H,28,31)
InChIKeyQYHMFDMNKZLXBG-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.34
Rot. Bonds6

About 4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 134845670) has the molecular formula C26H30FN3O6 and a molecular weight of 499.54 g/mol. Its IUPAC name is 4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
PubChem CID134845670
Molecular FormulaC26H30FN3O6
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2N(C(=O)c3cc([N+](=O)[O-])ccc3F)C3(CCCCC3)OC2(C)C)cc1
InChIInChI=1S/C26H30FN3O6/c1-25(2)22(23(31)28-16-17-7-10-19(35-3)11-8-17)29(26(36-25)13-5-4-6-14-26)24(32)20-15-18(30(33)34)9-12-21(20)27/h7-12,15,22H,4-6,13-14,16H2,1-3H3,(H,28,31)
InChIKeyQYHMFDMNKZLXBG-UHFFFAOYSA-N
XLogP4.34
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-nitro-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
CID 4445182
N-[(Z)-1-(4-methoxyphenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 2892022
N-{1-[(4-methoxyphenyl)methylene]-2-morpholin-4-yl-2-oxoethyl}(4-nitrophenyl)c arboxamide
CID 5440634
(8S)-N-(2-amino-2-oxoethyl)-7-(4-methoxybenzoyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 11958580
4-[3-(2,5-dioxopyrrolidin-1-yl)-4-[4-(3-nitrophenyl)phenoxy]butyl]-N-methylbenzamide
CID 44353025
4-methoxy-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 2913883
Benzamide, N-((4-(2-(dimethylamino)ethoxy)phenyl)methyl)-3-nitro-
CID 3078830
N-[2-(4-methoxyphenyl)-2-(4-morpholinyl)ethyl]-3-nitrobenzamide
CID 16015136
N-[(Z)-2-(4-Methoxyphenyl)-1-(3-morpholin-4-ylpropylcarbamoyl)ethenyl]-4-nitro-benzamide
CID 2891978
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 3559852
N-[(2-fluorophenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 602153
N-(4-methoxybenzyl)-3-nitrobenzamide
CID 779279

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of 4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (CID 134845670) is 4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for 4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for 4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is COc1ccc(CNC(=O)C2N(C(=O)c3cc([N+](=O)[O-])ccc3F)C3(CCCCC3)OC2(C)C)cc1.
What is the InChIKey of 4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is QYHMFDMNKZLXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O6/c1-25(2)22(23(31)28-16-17-7-10-19(35-3)11-8-17)29(26(36-25)13-5-4-6-14-26)24(32)20-15-18(30(33)34)9-12-21(20)27/h7-12,15,22H,4-6,13-14,16H2,1-3H3,(H,28,31).
What are the key properties of 4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 499.54 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-nitrobenzoyl)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 134845670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).