(2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide

C20H18F2N4O — CID 122647442

IUPAC(2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide
SMILESC=CCN(C(=O)[C@@H](N)Cc1cc(F)cc(F)c1)c1ccc2nccnc2c1
InChIInChI=1S/C20H18F2N4O/c1-2-7-26(16-3-4-18-19(12-16)25-6-5-24-18)20(27)17(23)10-13-8-14(21)11-15(22)9-13/h2-6,8-9,11-12,17H,1,7,10,23H2/t17-/m0/s1
InChIKeyCWNSRUJDTKNSDK-KRWDZBQOSA-N
MW368.39 g/mol
LogP3.00
Rot. Bonds6

About (2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide

(2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide (PubChem CID 122647442) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide
PubChem CID122647442
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide
SMILESC=CCN(C(=O)[C@@H](N)Cc1cc(F)cc(F)c1)c1ccc2nccnc2c1
InChIInChI=1S/C20H18F2N4O/c1-2-7-26(16-3-4-18-19(12-16)25-6-5-24-18)20(27)17(23)10-13-8-14(21)11-15(22)9-13/h2-6,8-9,11-12,17H,1,7,10,23H2/t17-/m0/s1
InChIKeyCWNSRUJDTKNSDK-KRWDZBQOSA-N
XLogP3.00
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide?
The IUPAC name of (2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide (CID 122647442) is (2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide?
The canonical SMILES for (2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide is C=CCN(C(=O)[C@@H](N)Cc1cc(F)cc(F)c1)c1ccc2nccnc2c1.
What is the InChIKey of (2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide?
The InChIKey is CWNSRUJDTKNSDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18F2N4O/c1-2-7-26(16-3-4-18-19(12-16)25-6-5-24-18)20(27)17(23)10-13-8-14(21)11-15(22)9-13/h2-6,8-9,11-12,17H,1,7,10,23H2/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide?
(2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide has a molecular weight of 368.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,5-difluorophenyl)-N-prop-2-enyl-N-quinoxalin-6-ylpropanamide is sourced from PubChem (CID 122647442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).