[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C19H21FN4O7 — CID 3450312

IUPAC[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCCCC12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])C2=O
InChIInChI=1S/C19H21FN4O7/c1-11-4-2-3-7-19(11)17(27)23(18(28)22-19)9-16(26)31-10-15(25)21-13-6-5-12(20)8-14(13)24(29)30/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,21,25)(H,22,28)
InChIKeyMQSFIUMTRJVPDK-UHFFFAOYSA-N
MW436.40 g/mol
LogP1.72
Rot. Bonds6

About [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 3450312) has the molecular formula C19H21FN4O7 and a molecular weight of 436.40 g/mol. Its IUPAC name is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID3450312
Molecular FormulaC19H21FN4O7
Molecular Weight436.40 g/mol
Exact Mass436.14
IUPAC Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCCCC12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])C2=O
InChIInChI=1S/C19H21FN4O7/c1-11-4-2-3-7-19(11)17(27)23(18(28)22-19)9-16(26)31-10-15(25)21-13-6-5-12(20)8-14(13)24(29)30/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,21,25)(H,22,28)
InChIKeyMQSFIUMTRJVPDK-UHFFFAOYSA-N
XLogP1.72
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 3450312) is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC1CCCCC12NC(=O)N(CC(=O)OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])C2=O.
What is the InChIKey of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is MQSFIUMTRJVPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O7/c1-11-4-2-3-7-19(11)17(27)23(18(28)22-19)9-16(26)31-10-15(25)21-13-6-5-12(20)8-14(13)24(29)30/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,21,25)(H,22,28).
What are the key properties of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 436.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 3450312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).