4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide

C27H32FN7O3 — CID 171622188

About 4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide

4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 171622188) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 171622188
• Molecular Formula: C27H32FN7O3
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.26
• IUPAC Name: 4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide
• SMILES: CCN1CCN(c2ccc(NC(=O)c3c(Nc4cnc5c(c4C)NCC(C)O5)cc[nH]c3=O)cc2F)CC1
• InChI: InChI=1S/C27H32FN7O3/c1-4-34-9-11-35(12-10-34)22-6-5-18(13-19(22)28)32-26(37)23-20(7-8-29-25(23)36)33-21-15-31-27-24(17(21)3)30-14-16(2)38-27/h5-8,13,15-16,30H,4,9-12,14H2,1-3H3,(H,32,37)(H2,29,33,36)
• InChIKey: SKTUYLBOKQNVAB-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 114.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of 4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 171622188) is 4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for 4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for 4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide is CCN1CCN(c2ccc(NC(=O)c3c(Nc4cnc5c(c4C)NCC(C)O5)cc[nH]c3=O)cc2F)CC1.

What is the InChIKey of 4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide?

The InChIKey is SKTUYLBOKQNVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-4-34-9-11-35(12-10-34)22-6-5-18(13-19(22)28)32-26(37)23-20(7-8-29-25(23)36)33-21-15-31-27-24(17(21)3)30-14-16(2)38-27/h5-8,13,15-16,30H,4,9-12,14H2,1-3H3,(H,32,37)(H2,29,33,36).

What are the key properties of 4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide?

4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,8-dimethyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)amino]-N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171622188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).