N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide

C21H20F2N4O — CID 148898831

IUPACN-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide
SMILESC=C1CC(NC(=O)CC2CC2(F)F)C[C@@H](c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C21H20F2N4O/c1-12-6-14(8-16(7-12)27-18(28)9-15-10-21(15,22)23)17-3-2-13(11-24)19-20(17)26-5-4-25-19/h2-5,14-16H,1,6-10H2,(H,27,28)/t14-,15?,16?/m0/s1
InChIKeyPGJSUTSUOCUSRB-FHERZECASA-N
MW382.41 g/mol
LogP3.86
Rot. Bonds4

About N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide

N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide (PubChem CID 148898831) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide
PubChem CID148898831
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC NameN-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide
SMILESC=C1CC(NC(=O)CC2CC2(F)F)C[C@@H](c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C21H20F2N4O/c1-12-6-14(8-16(7-12)27-18(28)9-15-10-21(15,22)23)17-3-2-13(11-24)19-20(17)26-5-4-25-19/h2-5,14-16H,1,6-10H2,(H,27,28)/t14-,15?,16?/m0/s1
InChIKeyPGJSUTSUOCUSRB-FHERZECASA-N
XLogP3.86
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.86
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 N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide?
The IUPAC name of N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide (CID 148898831) is N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide.
What is the SMILES notation for N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide?
The canonical SMILES for N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide is C=C1CC(NC(=O)CC2CC2(F)F)C[C@@H](c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide?
The InChIKey is PGJSUTSUOCUSRB-FHERZECASA-N. The full InChI is InChI=1S/C21H20F2N4O/c1-12-6-14(8-16(7-12)27-18(28)9-15-10-21(15,22)23)17-3-2-13(11-24)19-20(17)26-5-4-25-19/h2-5,14-16H,1,6-10H2,(H,27,28)/t14-,15?,16?/m0/s1.
What are the key properties of N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide?
N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide has a molecular weight of 382.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(8-cyanoquinoxalin-5-yl)-5-methylidenecyclohexyl]-2-(2,2-difluorocyclopropyl)acetamide is sourced from PubChem (CID 148898831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).