(2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

C24H25ClF2N6O3 — CID 146188911

About (2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

(2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 146188911) has the molecular formula C24H25ClF2N6O3 and a molecular weight of 518.95 g/mol. Its IUPAC name is (2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

• Compound Name: (2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
• PubChem CID: 146188911
• Molecular Formula: C24H25ClF2N6O3
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.16
• IUPAC Name: (2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
• SMILES: Cn1c(=O)c2c(c3cc(Nc4nc(N5CCOCC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
• InChI: InChI=1S/C24H25ClF2N6O3/c1-32-17-5-4-14(29-21-16(25)11-28-23(31-21)33-6-8-35-9-7-33)10-15(17)18-19(22(32)34)36-12-24(26,27)20(30-18)13-2-3-13/h4-5,10-11,13,20,30H,2-3,6-9,12H2,1H3,(H,28,29,31)/t20-/m0/s1
• InChIKey: CZTGBCYDMXHKOW-FQEVSTJZSA-N
• XLogP: 3.78
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?

The IUPAC name of (2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 146188911) is (2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.

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

The canonical SMILES for (2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is Cn1c(=O)c2c(c3cc(Nc4nc(N5CCOCC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2.

What is the InChIKey of (2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?

The InChIKey is CZTGBCYDMXHKOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25ClF2N6O3/c1-32-17-5-4-14(29-21-16(25)11-28-23(31-21)33-6-8-35-9-7-33)10-15(17)18-19(22(32)34)36-12-24(26,27)20(30-18)13-2-3-13/h4-5,10-11,13,20,30H,2-3,6-9,12H2,1H3,(H,28,29,31)/t20-/m0/s1.

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

(2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 518.95 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-10-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 146188911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).