2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile

C21H20ClN5O2 — CID 146172016

About 2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile

2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile (PubChem CID 146172016) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile
• PubChem CID: 146172016
• Molecular Formula: C21H20ClN5O2
• Molecular Weight: 409.88 g/mol
• Exact Mass: 409.13
• IUPAC Name: 2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile
• SMILES: CCC1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
• InChI: InChI=1S/C21H20ClN5O2/c1-3-12-7-9-29-19-18(26-12)14-10-13(4-5-17(14)27(2)21(19)28)25-16-6-8-24-20(22)15(16)11-23/h4-6,8,10,12,26H,3,7,9H2,1-2H3,(H,24,25)
• InChIKey: AIZFCBGYSFGUNU-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 91.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.88
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile?

The IUPAC name of 2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile (CID 146172016) is 2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile is CCC1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1.

What is the InChIKey of 2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile?

The InChIKey is AIZFCBGYSFGUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-3-12-7-9-29-19-18(26-12)14-10-13(4-5-17(14)27(2)21(19)28)25-16-6-8-24-20(22)15(16)11-23/h4-6,8,10,12,26H,3,7,9H2,1-2H3,(H,24,25).

What are the key properties of 2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile?

2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile has a molecular weight of 409.88 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(2-ethyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 146172016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).