4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile

C21H23FN6O — CID 177174679

About 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile

4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile (PubChem CID 177174679) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile
• PubChem CID: 177174679
• Molecular Formula: C21H23FN6O
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.19
• IUPAC Name: 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile
• SMILES: C/N=C/C(=C\N)c1cnc2c(c1)NCC(CNCCc1ccc(C#N)cc1F)O2
• InChI: InChI=1S/C21H23FN6O/c1-25-10-17(9-24)16-7-20-21(28-11-16)29-18(13-27-20)12-26-5-4-15-3-2-14(8-23)6-19(15)22/h2-3,6-7,9-11,18,26-27H,4-5,12-13,24H2,1H3/b17-9+,25-10+
• InChIKey: IZDUSBNHISCCKB-WTKWCCQCSA-N
• XLogP: 2.10
• TPSA: 108.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile?

The IUPAC name of 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile (CID 177174679) is 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile is C/N=C/C(=C\N)c1cnc2c(c1)NCC(CNCCc1ccc(C#N)cc1F)O2.

What is the InChIKey of 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile?

The InChIKey is IZDUSBNHISCCKB-WTKWCCQCSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-25-10-17(9-24)16-7-20-21(28-11-16)29-18(13-27-20)12-26-5-4-15-3-2-14(8-23)6-19(15)22/h2-3,6-7,9-11,18,26-27H,4-5,12-13,24H2,1H3/b17-9+,25-10+.

What are the key properties of 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile?

4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile has a molecular weight of 394.45 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 177174679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).