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

C25H31FN4O3 — CID 118321079

IUPAC(2-fluoro-5-methylphenyl) (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)Oc2cc(C)ccc2F)C[C@@H]1C
InChIInChI=1S/C25H31FN4O3/c1-15-4-8-21(26)24(10-15)33-25(32)29-14-16(2)30(17(3)31)22-9-5-18(11-23(22)29)19(12-27)13-28-20-6-7-20/h4-5,8-11,16,19-20,28H,6-7,12-14,27H2,1-3H3/t16-,19?/m0/s1
InChIKeyTZYZQPCOMVUARV-UCFFOFKASA-N
MW454.55 g/mol
LogP3.69
Rot. Bonds6

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

(2-fluoro-5-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118321079) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is (2-fluoro-5-methylphenyl) (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-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118321079
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name(2-fluoro-5-methylphenyl) (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)Oc2cc(C)ccc2F)C[C@@H]1C
InChIInChI=1S/C25H31FN4O3/c1-15-4-8-21(26)24(10-15)33-25(32)29-14-16(2)30(17(3)31)22-9-5-18(11-23(22)29)19(12-27)13-28-20-6-7-20/h4-5,8-11,16,19-20,28H,6-7,12-14,27H2,1-3H3/t16-,19?/m0/s1
InChIKeyTZYZQPCOMVUARV-UCFFOFKASA-N
XLogP3.69
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methylphenyl) (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-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118321079) is (2-fluoro-5-methylphenyl) (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-methylphenyl) (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-methylphenyl) (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)Oc2cc(C)ccc2F)C[C@@H]1C.
What is the InChIKey of (2-fluoro-5-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is TZYZQPCOMVUARV-UCFFOFKASA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-15-4-8-21(26)24(10-15)33-25(32)29-14-16(2)30(17(3)31)22-9-5-18(11-23(22)29)19(12-27)13-28-20-6-7-20/h4-5,8-11,16,19-20,28H,6-7,12-14,27H2,1-3H3/t16-,19?/m0/s1.
What are the key properties of (2-fluoro-5-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(2-fluoro-5-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methylphenyl) (3S)-4-acetyl-7-[1-amino-3-(cyclopropylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118321079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).