propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C22H28FN3O3 — CID 146340911

IUPACpropan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cc(C)n(CCF)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H28FN3O3/c1-14(2)29-22(28)25-12-16(4)26(17(5)27)20-7-6-18(11-21(20)25)19-10-15(3)24(13-19)9-8-23/h6-7,10-11,13-14,16H,8-9,12H2,1-5H3/t16-/m0/s1
InChIKeyRTWMUVQNQGZDCN-INIZCTEOSA-N
MW401.48 g/mol
LogP4.54
Rot. Bonds4

About propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 146340911) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID146340911
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cc(C)n(CCF)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H28FN3O3/c1-14(2)29-22(28)25-12-16(4)26(17(5)27)20-7-6-18(11-21(20)25)19-10-15(3)24(13-19)9-8-23/h6-7,10-11,13-14,16H,8-9,12H2,1-5H3/t16-/m0/s1
InChIKeyRTWMUVQNQGZDCN-INIZCTEOSA-N
XLogP4.54
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 146340911) is propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cc(C)n(CCF)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is RTWMUVQNQGZDCN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-14(2)29-22(28)25-12-16(4)26(17(5)27)20-7-6-18(11-21(20)25)19-10-15(3)24(13-19)9-8-23/h6-7,10-11,13-14,16H,8-9,12H2,1-5H3/t16-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoroethyl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 146340911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).