methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

C25H30FN5O4 — CID 145290566

IUPACmethyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCC3(CC2)CN(C)C(=O)O3)cc(C(=O)OC)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C25H30FN5O4/c1-15(2)21(27)20-19(31-11-9-25(10-12-31)14-30(3)24(33)35-25)13-18(23(32)34-4)29-22(20)28-17-7-5-16(26)6-8-17/h5-8,13,15,27H,9-12,14H2,1-4H3,(H,28,29)/b27-21+
InChIKeyLSOFIEUTMGXWNI-SZXQPVLSSA-N
MW483.54 g/mol
LogP4.20
Rot. Bonds6

About methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (PubChem CID 145290566) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
PubChem CID145290566
Molecular FormulaC25H30FN5O4
Molecular Weight483.54 g/mol
Exact Mass483.23
IUPAC Namemethyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCC3(CC2)CN(C)C(=O)O3)cc(C(=O)OC)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C25H30FN5O4/c1-15(2)21(27)20-19(31-11-9-25(10-12-31)14-30(3)24(33)35-25)13-18(23(32)34-4)29-22(20)28-17-7-5-16(26)6-8-17/h5-8,13,15,27H,9-12,14H2,1-4H3,(H,28,29)/b27-21+
InChIKeyLSOFIEUTMGXWNI-SZXQPVLSSA-N
XLogP4.20
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (CID 145290566) is methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is [H]/N=C(/c1c(N2CCC3(CC2)CN(C)C(=O)O3)cc(C(=O)OC)nc1Nc1ccc(F)cc1)C(C)C.
What is the InChIKey of methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The InChIKey is LSOFIEUTMGXWNI-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-15(2)21(27)20-19(31-11-9-25(10-12-31)14-30(3)24(33)35-25)13-18(23(32)34-4)29-22(20)28-17-7-5-16(26)6-8-17/h5-8,13,15,27H,9-12,14H2,1-4H3,(H,28,29)/b27-21+.
What are the key properties of methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate has a molecular weight of 483.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluoroanilino)-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 145290566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).