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

C25H41FN4O4 — CID 140685006

IUPAC(4-fluoro-2-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1CC(F)CCC1OC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CNN(C4CC4)C3)CC21
InChIInChI=1S/C25H41FN4O4/c1-15-13-28(25(32)34-23-9-5-19(26)11-24(23)33-3)22-10-17(4-8-21(22)30(15)16(2)31)18-12-27-29(14-18)20-6-7-20/h15,17-24,27H,4-14H2,1-3H3/t15-,17?,18?,19?,21?,22?,23?,24?/m0/s1
InChIKeyLAUCFFHFQCZYIM-QPZSJREZSA-N
MW480.63 g/mol
LogP2.72
Rot. Bonds4

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

(4-fluoro-2-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140685006) has the molecular formula C25H41FN4O4 and a molecular weight of 480.63 g/mol. Its IUPAC name is (4-fluoro-2-methoxycyclohexyl) (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(4-fluoro-2-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140685006
Molecular FormulaC25H41FN4O4
Molecular Weight480.63 g/mol
Exact Mass480.31
IUPAC Name(4-fluoro-2-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1CC(F)CCC1OC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CNN(C4CC4)C3)CC21
InChIInChI=1S/C25H41FN4O4/c1-15-13-28(25(32)34-23-9-5-19(26)11-24(23)33-3)22-10-17(4-8-21(22)30(15)16(2)31)18-12-27-29(14-18)20-6-7-20/h15,17-24,27H,4-14H2,1-3H3/t15-,17?,18?,19?,21?,22?,23?,24?/m0/s1
InChIKeyLAUCFFHFQCZYIM-QPZSJREZSA-N
XLogP2.72
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-fluoro-2-methoxycyclohexyl) (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 (4-fluoro-2-methoxycyclohexyl) (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 (4-fluoro-2-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140685006) is (4-fluoro-2-methoxycyclohexyl) (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 (4-fluoro-2-methoxycyclohexyl) (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 (4-fluoro-2-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is COC1CC(F)CCC1OC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CNN(C4CC4)C3)CC21.
What is the InChIKey of (4-fluoro-2-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is LAUCFFHFQCZYIM-QPZSJREZSA-N. The full InChI is InChI=1S/C25H41FN4O4/c1-15-13-28(25(32)34-23-9-5-19(26)11-24(23)33-3)22-10-17(4-8-21(22)30(15)16(2)31)18-12-27-29(14-18)20-6-7-20/h15,17-24,27H,4-14H2,1-3H3/t15-,17?,18?,19?,21?,22?,23?,24?/m0/s1.
What are the key properties of (4-fluoro-2-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
(4-fluoro-2-methoxycyclohexyl) (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 480.63 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methoxycyclohexyl) (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 140685006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).