2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile

C22H17Cl2F2N5O2 — CID 167458424

About 2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile

2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile (PubChem CID 167458424) has the molecular formula C22H17Cl2F2N5O2 and a molecular weight of 492.31 g/mol. Its IUPAC name is 2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 167458424
• Molecular Formula: C22H17Cl2F2N5O2
• Molecular Weight: 492.31 g/mol
• Exact Mass: 491.07
• IUPAC Name: 2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
• SMILES: Cn1c(=O)c2c(c3cc(Nc4nc(Cl)c(C#N)cc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
• InChI: InChI=1S/C22H17Cl2F2N5O2/c1-31-15-5-4-12(28-20-14(23)6-11(8-27)19(24)30-20)7-13(15)16-17(21(31)32)33-9-22(25,26)18(29-16)10-2-3-10/h4-7,10,18,29H,2-3,9H2,1H3,(H,28,30)/t18-/m0/s1
• InChIKey: AXKRQGJTCNRKQG-SFHVURJKSA-N
• XLogP: 5.07
• TPSA: 91.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.31
LogP ≤ 5	5.07
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 2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile (CID 167458424) is 2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile is Cn1c(=O)c2c(c3cc(Nc4nc(Cl)c(C#N)cc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2.

What is the InChIKey of 2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?

The InChIKey is AXKRQGJTCNRKQG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H17Cl2F2N5O2/c1-31-15-5-4-12(28-20-14(23)6-11(8-27)19(24)30-20)7-13(15)16-17(21(31)32)33-9-22(25,26)18(29-16)10-2-3-10/h4-7,10,18,29H,2-3,9H2,1H3,(H,28,30)/t18-/m0/s1.

What are the key properties of 2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?

2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile has a molecular weight of 492.31 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-6-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 167458424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).