3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide

C42H41F3N10O4 — CID 162544748

About 3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide

3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide (PubChem CID 162544748) has the molecular formula C42H41F3N10O4 and a molecular weight of 806.85 g/mol. Its IUPAC name is 3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
• PubChem CID: 162544748
• Molecular Formula: C42H41F3N10O4
• Molecular Weight: 806.85 g/mol
• Exact Mass: 806.33
• IUPAC Name: 3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
• SMILES: C/C(=N\CC1COc2ccc(-c3cccc(C(F)(F)F)c3)nc2N(C(=O)Nc2ccnc(C)c2)C1)C(=CN)c1ccc2c(n1)N(C(=O)Nc1cc(C)nc(C)c1)CCO2
• InChI: InChI=1S/C42H41F3N10O4/c1-24-16-31(12-13-47-24)50-41(57)55-22-28(23-59-37-10-8-34(52-39(37)55)29-6-5-7-30(19-29)42(43,44)45)21-48-27(4)33(20-46)35-9-11-36-38(53-35)54(14-15-58-36)40(56)51-32-17-25(2)49-26(3)18-32/h5-13,16-20,28H,14-15,21-23,46H2,1-4H3,(H,47,50,57)(H,49,51,56)/b33-20?,48-27+
• InChIKey: ZDMCABDNSJGBRM-LTTNLDOKSA-N
• XLogP: 7.82
• TPSA: 173.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.85
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?

The IUPAC name of 3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide (CID 162544748) is 3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide.

What is the SMILES notation for 3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?

The canonical SMILES for 3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide is C/C(=N\CC1COc2ccc(-c3cccc(C(F)(F)F)c3)nc2N(C(=O)Nc2ccnc(C)c2)C1)C(=CN)c1ccc2c(n1)N(C(=O)Nc1cc(C)nc(C)c1)CCO2.

What is the InChIKey of 3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?

The InChIKey is ZDMCABDNSJGBRM-LTTNLDOKSA-N. The full InChI is InChI=1S/C42H41F3N10O4/c1-24-16-31(12-13-47-24)50-41(57)55-22-28(23-59-37-10-8-34(52-39(37)55)29-6-5-7-30(19-29)42(43,44)45)21-48-27(4)33(20-46)35-9-11-36-38(53-35)54(14-15-58-36)40(56)51-32-17-25(2)49-26(3)18-32/h5-13,16-20,28H,14-15,21-23,46H2,1-4H3,(H,47,50,57)(H,49,51,56)/b33-20?,48-27+.

What are the key properties of 3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide?

3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide has a molecular weight of 806.85 g/mol, XLogP of 7.82, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-amino-3-[4-[(2,6-dimethyl-4-pyridinyl)carbamoyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]but-3-en-2-ylidene]amino]methyl]-N-(2-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide is sourced from PubChem (CID 162544748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).