[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone

C21H20N4O7 — CID 46199252

IUPAC[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N4O7/c26-19(15-1-5-17(6-2-15)24(28)29)22-11-9-21(10-12-22)23(13-14-32-21)20(27)16-3-7-18(8-4-16)25(30)31/h1-8H,9-14H2
InChIKeyYOBSXLIIVAZYKE-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.61
Rot. Bonds4

About [4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone

[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone (PubChem CID 46199252) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is [4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone
PubChem CID46199252
Molecular FormulaC21H20N4O7
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Name[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N4O7/c26-19(15-1-5-17(6-2-15)24(28)29)22-11-9-21(10-12-22)23(13-14-32-21)20(27)16-3-7-18(8-4-16)25(30)31/h1-8H,9-14H2
InChIKeyYOBSXLIIVAZYKE-UHFFFAOYSA-N
XLogP2.61
TPSA136.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(hydroxymethyl)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 58245552
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(4-nitrophenyl)methanone
CID 90510429
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158502857
1-[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 134078669
(4-fluorophenyl)-(1-oxa-4-azaspiro[4.5]decan-4-yl)methanone
CID 46299736
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone
CID 44827512
ethane;(4-methylsulfanylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 162359993
(4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone
CID 5073282

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone (CID 46199252) is [4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone?
The InChIKey is YOBSXLIIVAZYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7/c26-19(15-1-5-17(6-2-15)24(28)29)22-11-9-21(10-12-22)23(13-14-32-21)20(27)16-3-7-18(8-4-16)25(30)31/h1-8H,9-14H2.
What are the key properties of [4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone?
[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone has a molecular weight of 440.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 46199252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).