(4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C25H31FN4O4 — CID 118080961

IUPAC(4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOc1cc(F)ccc1OC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(C(CN)CNC3CC3)cc21
InChIInChI=1S/C25H31FN4O4/c1-15-14-29(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)13-28-20-6-7-20/h4-5,8-11,15,18,20,28H,6-7,12-14,27H2,1-3H3/t15-,18?/m0/s1
InChIKeyOYTUXZDPRZTPFY-BUSXIPJBSA-N
MW470.55 g/mol
LogP3.39
Rot. Bonds7

About (4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

(4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080961) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is (4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080961
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name(4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOc1cc(F)ccc1OC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(C(CN)CNC3CC3)cc21
InChIInChI=1S/C25H31FN4O4/c1-15-14-29(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)13-28-20-6-7-20/h4-5,8-11,15,18,20,28H,6-7,12-14,27H2,1-3H3/t15-,18?/m0/s1
InChIKeyOYTUXZDPRZTPFY-BUSXIPJBSA-N
XLogP3.39
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118080961) is (4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is COc1cc(F)ccc1OC(=O)N1C[C@H](C)N(C(C)=O)c2ccc(C(CN)CNC3CC3)cc21.
What is the InChIKey of (4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is OYTUXZDPRZTPFY-BUSXIPJBSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-15-14-29(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)13-28-20-6-7-20/h4-5,8-11,15,18,20,28H,6-7,12-14,27H2,1-3H3/t15-,18?/m0/s1.
What are the key properties of (4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).