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

C25H41FN4O4 — CID 140684315

IUPAC(2-fluoro-4-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1CCC(OC(=O)N2C[C@H](C)N(C(C)=O)C3CCC(C4CNN(C5CC5)C4)CC32)C(F)C1
InChIInChI=1S/C25H41FN4O4/c1-15-13-28(25(32)34-24-9-7-20(33-3)11-21(24)26)23-10-17(4-8-22(23)30(15)16(2)31)18-12-27-29(14-18)19-5-6-19/h15,17-24,27H,4-14H2,1-3H3/t15-,17?,18?,20?,21?,22?,23?,24?/m0/s1
InChIKeyYZOJSYSZRCXWJA-HJVKKANQSA-N
MW480.63 g/mol
LogP2.72
Rot. Bonds4

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

(2-fluoro-4-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684315) has the molecular formula C25H41FN4O4 and a molecular weight of 480.63 g/mol. Its IUPAC name is (2-fluoro-4-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(2-fluoro-4-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684315
Molecular FormulaC25H41FN4O4
Molecular Weight480.63 g/mol
Exact Mass480.31
IUPAC Name(2-fluoro-4-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1CCC(OC(=O)N2C[C@H](C)N(C(C)=O)C3CCC(C4CNN(C5CC5)C4)CC32)C(F)C1
InChIInChI=1S/C25H41FN4O4/c1-15-13-28(25(32)34-24-9-7-20(33-3)11-21(24)26)23-10-17(4-8-22(23)30(15)16(2)31)18-12-27-29(14-18)19-5-6-19/h15,17-24,27H,4-14H2,1-3H3/t15-,17?,18?,20?,21?,22?,23?,24?/m0/s1
InChIKeyYZOJSYSZRCXWJA-HJVKKANQSA-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 (2-fluoro-4-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 (2-fluoro-4-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 (2-fluoro-4-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684315) is (2-fluoro-4-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 (2-fluoro-4-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 (2-fluoro-4-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is COC1CCC(OC(=O)N2C[C@H](C)N(C(C)=O)C3CCC(C4CNN(C5CC5)C4)CC32)C(F)C1.
What is the InChIKey of (2-fluoro-4-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 YZOJSYSZRCXWJA-HJVKKANQSA-N. The full InChI is InChI=1S/C25H41FN4O4/c1-15-13-28(25(32)34-24-9-7-20(33-3)11-21(24)26)23-10-17(4-8-22(23)30(15)16(2)31)18-12-27-29(14-18)19-5-6-19/h15,17-24,27H,4-14H2,1-3H3/t15-,17?,18?,20?,21?,22?,23?,24?/m0/s1.
What are the key properties of (2-fluoro-4-methoxycyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
(2-fluoro-4-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 (2-fluoro-4-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 140684315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).