3-[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]propanenitrile

C27H29ClF2N8O2 — CID 146171970

About 3-[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]propanenitrile

3-[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]propanenitrile (PubChem CID 146171970) has the molecular formula C27H29ClF2N8O2 and a molecular weight of 571.03 g/mol. Its IUPAC name is 3-[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]propanenitrile
• PubChem CID: 146171970
• Molecular Formula: C27H29ClF2N8O2
• Molecular Weight: 571.03 g/mol
• Exact Mass: 570.21
• IUPAC Name: 3-[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]propanenitrile
• SMILES: Cn1c(=O)c2c(c3cc(Nc4nc(N5CCN(CCC#N)CC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
• InChI: InChI=1S/C27H29ClF2N8O2/c1-36-20-6-5-17(13-18(20)21-22(25(36)39)40-15-27(29,30)23(34-21)16-3-4-16)33-24-19(28)14-32-26(35-24)38-11-9-37(10-12-38)8-2-7-31/h5-6,13-14,16,23,34H,2-4,8-12,15H2,1H3,(H,32,33,35)/t23-/m0/s1
• InChIKey: OAUOEZLIBDIYKL-QHCPKHFHSA-N
• XLogP: 3.98
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.03
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]propanenitrile (CID 146171970) is 3-[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]propanenitrile.

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

The canonical SMILES for 3-[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]propanenitrile is Cn1c(=O)c2c(c3cc(Nc4nc(N5CCN(CCC#N)CC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2.

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

The InChIKey is OAUOEZLIBDIYKL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29ClF2N8O2/c1-36-20-6-5-17(13-18(20)21-22(25(36)39)40-15-27(29,30)23(34-21)16-3-4-16)33-24-19(28)14-32-26(35-24)38-11-9-37(10-12-38)8-2-7-31/h5-6,13-14,16,23,34H,2-4,8-12,15H2,1H3,(H,32,33,35)/t23-/m0/s1.

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

3-[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]propanenitrile has a molecular weight of 571.03 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyrimidin-2-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 146171970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).