(4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C25H37FN4O3 — CID 118080601

IUPAC(4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C(CN)CNC3CC3)CC2N(C(=O)Oc2ccc(F)c(C)c2)C[C@@H]1C
InChIInChI=1S/C25H37FN4O3/c1-15-10-21(7-8-22(15)26)33-25(32)29-14-16(2)30(17(3)31)23-9-4-18(11-24(23)29)19(12-27)13-28-20-5-6-20/h7-8,10,16,18-20,23-24,28H,4-6,9,11-14,27H2,1-3H3/t16-,18?,19?,23?,24?/m0/s1
InChIKeyHPDRQYLPIMNDSK-PJTQRXAQSA-N
MW460.59 g/mol
LogP3.05
Rot. Bonds6

About (4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

(4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 118080601) has the molecular formula C25H37FN4O3 and a molecular weight of 460.59 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID118080601
Molecular FormulaC25H37FN4O3
Molecular Weight460.59 g/mol
Exact Mass460.28
IUPAC Name(4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C(CN)CNC3CC3)CC2N(C(=O)Oc2ccc(F)c(C)c2)C[C@@H]1C
InChIInChI=1S/C25H37FN4O3/c1-15-10-21(7-8-22(15)26)33-25(32)29-14-16(2)30(17(3)31)23-9-4-18(11-24(23)29)19(12-27)13-28-20-5-6-20/h7-8,10,16,18-20,23-24,28H,4-6,9,11-14,27H2,1-3H3/t16-,18?,19?,23?,24?/m0/s1
InChIKeyHPDRQYLPIMNDSK-PJTQRXAQSA-N
XLogP3.05
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-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-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of (4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 118080601) is (4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for (4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for (4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C(CN)CNC3CC3)CC2N(C(=O)Oc2ccc(F)c(C)c2)C[C@@H]1C.
What is the InChIKey of (4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is HPDRQYLPIMNDSK-PJTQRXAQSA-N. The full InChI is InChI=1S/C25H37FN4O3/c1-15-10-21(7-8-22(15)26)33-25(32)29-14-16(2)30(17(3)31)23-9-4-18(11-24(23)29)19(12-27)13-28-20-5-6-20/h7-8,10,16,18-20,23-24,28H,4-6,9,11-14,27H2,1-3H3/t16-,18?,19?,23?,24?/m0/s1.
What are the key properties of (4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
(4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 460.59 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).