(3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride

C43H43ClF2N10O9 — CID 157422072

About (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride

(3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride (PubChem CID 157422072) has the molecular formula C43H43ClF2N10O9 and a molecular weight of 917.33 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride.

Molecular Properties

• Compound Name: (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride
• PubChem CID: 157422072
• Molecular Formula: C43H43ClF2N10O9
• Molecular Weight: 917.33 g/mol
• Exact Mass: 916.29
• IUPAC Name: (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride
• SMILES: C.CCOC(=O)c1cc(Oc2ccccc2F)cnn1.CN1C(=O)[C@@H](N)COc2cccnc21.CN1C(=O)[C@@H](NC(=O)c2cc(Oc3ccccc3F)cnn2)COc2cccnc21.Cl
• InChI: InChI=1S/C20H16FN5O4.C13H11FN2O3.C9H11N3O2.CH4.ClH/c1-26-18-17(7-4-8-22-18)29-11-15(20(26)28)24-19(27)14-9-12(10-23-25-14)30-16-6-3-2-5-13(16)21;1-2-18-13(17)11-7-9(8-15-16-11)19-12-6-4-3-5-10(12)14;1-12-8-7(3-2-4-11-8)14-5-6(10)9(12)13;;/h2-10,15H,11H2,1H3,(H,24,27);3-8H,2H2,1H3;2-4,6H,5,10H2,1H3;1H4;1H/t15-;;6-;;/m0.0../s1
• InChIKey: PITAGZIRJPQMCY-YIYVZZFDSA-N
• XLogP: 5.36
• TPSA: 236.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.33
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride?

The IUPAC name of (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride (CID 157422072) is (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride.

What is the SMILES notation for (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride?

The canonical SMILES for (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride is C.CCOC(=O)c1cc(Oc2ccccc2F)cnn1.CN1C(=O)[C@@H](N)COc2cccnc21.CN1C(=O)[C@@H](NC(=O)c2cc(Oc3ccccc3F)cnn2)COc2cccnc21.Cl.

What is the InChIKey of (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride?

The InChIKey is PITAGZIRJPQMCY-YIYVZZFDSA-N. The full InChI is InChI=1S/C20H16FN5O4.C13H11FN2O3.C9H11N3O2.CH4.ClH/c1-26-18-17(7-4-8-22-18)29-11-15(20(26)28)24-19(27)14-9-12(10-23-25-14)30-16-6-3-2-5-13(16)21;1-2-18-13(17)11-7-9(8-15-16-11)19-12-6-4-3-5-10(12)14;1-12-8-7(3-2-4-11-8)14-5-6(10)9(12)13;;/h2-10,15H,11H2,1H3,(H,24,27);3-8H,2H2,1H3;2-4,6H,5,10H2,1H3;1H4;1H/t15-;;6-;;/m0.0../s1.

What are the key properties of (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride?

(3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride has a molecular weight of 917.33 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;ethyl 5-(2-fluorophenoxy)pyridazine-3-carboxylate;5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide;methane;hydrochloride is sourced from PubChem (CID 157422072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).