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

C25H41FN4O3 — CID 118081049

IUPAC(2-fluoro-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)CCC2F)C[C@@H]1C
InChIInChI=1S/C25H41FN4O3/c1-15-4-8-21(26)24(10-15)33-25(32)28-13-16(2)30(17(3)31)22-9-5-18(11-23(22)28)19-12-27-29(14-19)20-6-7-20/h15-16,18-24,27H,4-14H2,1-3H3/t15?,16-,18?,19?,21?,22?,23?,24?/m0/s1
InChIKeyRHBSZBHVFFWTDD-XPKSDSMMSA-N
MW464.63 g/mol
LogP3.34
Rot. Bonds3

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

(2-fluoro-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 118081049) has the molecular formula C25H41FN4O3 and a molecular weight of 464.63 g/mol. Its IUPAC name is (2-fluoro-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(2-fluoro-5-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID118081049
Molecular FormulaC25H41FN4O3
Molecular Weight464.63 g/mol
Exact Mass464.32
IUPAC Name(2-fluoro-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)CCC2F)C[C@@H]1C
InChIInChI=1S/C25H41FN4O3/c1-15-4-8-21(26)24(10-15)33-25(32)28-13-16(2)30(17(3)31)22-9-5-18(11-23(22)28)19-12-27-29(14-19)20-6-7-20/h15-16,18-24,27H,4-14H2,1-3H3/t15?,16-,18?,19?,21?,22?,23?,24?/m0/s1
InChIKeyRHBSZBHVFFWTDD-XPKSDSMMSA-N
XLogP3.34
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-fluoro-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 (2-fluoro-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 (2-fluoro-5-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 118081049) is (2-fluoro-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 (2-fluoro-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 (2-fluoro-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)CCC2F)C[C@@H]1C.
What is the InChIKey of (2-fluoro-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 RHBSZBHVFFWTDD-XPKSDSMMSA-N. The full InChI is InChI=1S/C25H41FN4O3/c1-15-4-8-21(26)24(10-15)33-25(32)28-13-16(2)30(17(3)31)22-9-5-18(11-23(22)28)19-12-27-29(14-19)20-6-7-20/h15-16,18-24,27H,4-14H2,1-3H3/t15?,16-,18?,19?,21?,22?,23?,24?/m0/s1.
What are the key properties of (2-fluoro-5-methylcyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
(2-fluoro-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 464.63 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-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 118081049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).