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

C24H29FN4O3 — CID 118321019

IUPAC(2-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C(CN)CNC3CC3)cc2N(C(=O)Oc2ccccc2F)C[C@@H]1C
InChIInChI=1S/C24H29FN4O3/c1-15-14-28(24(31)32-23-6-4-3-5-20(23)25)22-11-17(7-10-21(22)29(15)16(2)30)18(12-26)13-27-19-8-9-19/h3-7,10-11,15,18-19,27H,8-9,12-14,26H2,1-2H3/t15-,18?/m0/s1
InChIKeyUIIHUURKBGQGHM-BUSXIPJBSA-N
MW440.52 g/mol
LogP3.38
Rot. Bonds6

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

(2-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118321019) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is (2-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118321019
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name(2-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C(CN)CNC3CC3)cc2N(C(=O)Oc2ccccc2F)C[C@@H]1C
InChIInChI=1S/C24H29FN4O3/c1-15-14-28(24(31)32-23-6-4-3-5-20(23)25)22-11-17(7-10-21(22)29(15)16(2)30)18(12-26)13-27-19-8-9-19/h3-7,10-11,15,18-19,27H,8-9,12-14,26H2,1-2H3/t15-,18?/m0/s1
InChIKeyUIIHUURKBGQGHM-BUSXIPJBSA-N
XLogP3.38
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (2-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118321019) is (2-fluorophenyl) (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-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (2-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(C(CN)CNC3CC3)cc2N(C(=O)Oc2ccccc2F)C[C@@H]1C.
What is the InChIKey of (2-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is UIIHUURKBGQGHM-BUSXIPJBSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-15-14-28(24(31)32-23-6-4-3-5-20(23)25)22-11-17(7-10-21(22)29(15)16(2)30)18(12-26)13-27-19-8-9-19/h3-7,10-11,15,18-19,27H,8-9,12-14,26H2,1-2H3/t15-,18?/m0/s1.
What are the key properties of (2-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(2-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118321019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).