N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide

C27H23F2N5O3 — CID 154961107

About N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide (PubChem CID 154961107) has the molecular formula C27H23F2N5O3 and a molecular weight of 503.51 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide
• PubChem CID: 154961107
• Molecular Formula: C27H23F2N5O3
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.18
• IUPAC Name: N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide
• SMILES: N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/c3ccc4c(c3)OCCN4)cc12
• InChI: InChI=1S/C27H23F2N5O3/c28-27(29)13-19(14-30)34(16-27)25(35)15-33-26(36)20-7-8-31-22-5-3-17(11-21(20)22)1-2-18-4-6-23-24(12-18)37-10-9-32-23/h1-8,11-12,19,32H,9-10,13,15-16H2,(H,33,36)/b2-1+
• InChIKey: GGYDLZNOSZRXHM-OWOJBTEDSA-N
• XLogP: 3.70
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide?

The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide (CID 154961107) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide?

The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(/C=C/c3ccc4c(c3)OCCN4)cc12.

What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide?

The InChIKey is GGYDLZNOSZRXHM-OWOJBTEDSA-N. The full InChI is InChI=1S/C27H23F2N5O3/c28-27(29)13-19(14-30)34(16-27)25(35)15-33-26(36)20-7-8-31-22-5-3-17(11-21(20)22)1-2-18-4-6-23-24(12-18)37-10-9-32-23/h1-8,11-12,19,32H,9-10,13,15-16H2,(H,33,36)/b2-1+.

What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide?

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[(E)-2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)ethenyl]quinoline-4-carboxamide is sourced from PubChem (CID 154961107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).