[3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C26H43FN4O3 — CID 140737584

IUPAC[3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CNN(C4CC4)C3)CC2N(C(=O)OC2CC(C)CC(CF)C2)C[C@@H]1C
InChIInChI=1S/C26H43FN4O3/c1-16-8-19(12-27)10-23(9-16)34-26(33)29-14-17(2)31(18(3)32)24-7-4-20(11-25(24)29)21-13-28-30(15-21)22-5-6-22/h16-17,19-25,28H,4-15H2,1-3H3/t16?,17-,19?,20?,21?,23?,24?,25?/m0/s1
InChIKeyGTQJGEQFIWIVJI-VTTBICFXSA-N
MW478.65 g/mol
LogP3.59
Rot. Bonds4

About [3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

[3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140737584) has the molecular formula C26H43FN4O3 and a molecular weight of 478.65 g/mol. Its IUPAC name is [3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name[3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140737584
Molecular FormulaC26H43FN4O3
Molecular Weight478.65 g/mol
Exact Mass478.33
IUPAC Name[3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CNN(C4CC4)C3)CC2N(C(=O)OC2CC(C)CC(CF)C2)C[C@@H]1C
InChIInChI=1S/C26H43FN4O3/c1-16-8-19(12-27)10-23(9-16)34-26(33)29-14-17(2)31(18(3)32)24-7-4-20(11-25(24)29)21-13-28-30(15-21)22-5-6-22/h16-17,19-25,28H,4-15H2,1-3H3/t16?,17-,19?,20?,21?,23?,24?,25?/m0/s1
InChIKeyGTQJGEQFIWIVJI-VTTBICFXSA-N
XLogP3.59
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of [3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140737584) is [3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for [3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for [3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CNN(C4CC4)C3)CC2N(C(=O)OC2CC(C)CC(CF)C2)C[C@@H]1C.
What is the InChIKey of [3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is GTQJGEQFIWIVJI-VTTBICFXSA-N. The full InChI is InChI=1S/C26H43FN4O3/c1-16-8-19(12-27)10-23(9-16)34-26(33)29-14-17(2)31(18(3)32)24-7-4-20(11-25(24)29)21-13-28-30(15-21)22-5-6-22/h16-17,19-25,28H,4-15H2,1-3H3/t16?,17-,19?,20?,21?,23?,24?,25?/m0/s1.
What are the key properties of [3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
[3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 478.65 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(fluoromethyl)-5-methylcyclohexyl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140737584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).