(2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C25H31FN4O4 — CID 118080688

IUPAC(2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOc1ccc(F)c(OC(=O)N2C[C@H](C)N(C(C)=O)c3ccc(C(CN)CNC4CC4)cc32)c1
InChIInChI=1S/C25H31FN4O4/c1-15-14-29(25(32)34-24-11-20(33-3)7-8-21(24)26)23-10-17(4-9-22(23)30(15)16(2)31)18(12-27)13-28-19-5-6-19/h4,7-11,15,18-19,28H,5-6,12-14,27H2,1-3H3/t15-,18?/m0/s1
InChIKeyKSOQSYTUQYTLHB-BUSXIPJBSA-N
MW470.55 g/mol
LogP3.39
Rot. Bonds7

About (2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

(2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080688) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is (2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080688
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name(2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOc1ccc(F)c(OC(=O)N2C[C@H](C)N(C(C)=O)c3ccc(C(CN)CNC4CC4)cc32)c1
InChIInChI=1S/C25H31FN4O4/c1-15-14-29(25(32)34-24-11-20(33-3)7-8-21(24)26)23-10-17(4-9-22(23)30(15)16(2)31)18(12-27)13-28-19-5-6-19/h4,7-11,15,18-19,28H,5-6,12-14,27H2,1-3H3/t15-,18?/m0/s1
InChIKeyKSOQSYTUQYTLHB-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

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118080688) is (2-fluoro-5-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 (2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is COc1ccc(F)c(OC(=O)N2C[C@H](C)N(C(C)=O)c3ccc(C(CN)CNC4CC4)cc32)c1.
What is the InChIKey of (2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is KSOQSYTUQYTLHB-BUSXIPJBSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-15-14-29(25(32)34-24-11-20(33-3)7-8-21(24)26)23-10-17(4-9-22(23)30(15)16(2)31)18(12-27)13-28-19-5-6-19/h4,7-11,15,18-19,28H,5-6,12-14,27H2,1-3H3/t15-,18?/m0/s1.
What are the key properties of (2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(2-fluoro-5-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 (2-fluoro-5-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).