4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C23H26FN3O2 — CID 17423053

IUPAC4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC(C(=O)N1c2ccccc2NC(=O)C1(C)C)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C23H26FN3O2/c1-15(26(18-12-13-18)14-16-8-10-17(24)11-9-16)21(28)27-20-7-5-4-6-19(20)25-22(29)23(27,2)3/h4-11,15,18H,12-14H2,1-3H3,(H,25,29)
InChIKeyHBXSTQPWEMTBOL-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.94
Rot. Bonds5

About 4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 17423053) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID17423053
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC(C(=O)N1c2ccccc2NC(=O)C1(C)C)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C23H26FN3O2/c1-15(26(18-12-13-18)14-16-8-10-17(24)11-9-16)21(28)27-20-7-5-4-6-19(20)25-22(29)23(27,2)3/h4-11,15,18H,12-14H2,1-3H3,(H,25,29)
InChIKeyHBXSTQPWEMTBOL-UHFFFAOYSA-N
XLogP3.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 17423053) is 4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is CC(C(=O)N1c2ccccc2NC(=O)C1(C)C)N(Cc1ccc(F)cc1)C1CC1.
What is the InChIKey of 4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is HBXSTQPWEMTBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-15(26(18-12-13-18)14-16-8-10-17(24)11-9-16)21(28)27-20-7-5-4-6-19(20)25-22(29)23(27,2)3/h4-11,15,18H,12-14H2,1-3H3,(H,25,29).
What are the key properties of 4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 395.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 17423053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).