(2R)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-[[2-[(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-2-yl]cyclopropyl]methyl]-2-cyclopropyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one

C52H56Cl2F4N12O4 — CID 167211598

About (2R)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-[[2-[(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-2-yl]cyclopropyl]methyl]-2-cyclopropyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one

(2R)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-[[2-[(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-2-yl]cyclopropyl]methyl]-2-cyclopropyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 167211598) has the molecular formula C52H56Cl2F4N12O4 and a molecular weight of 1060.00 g/mol. Its IUPAC name is (2R)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-[[2-[(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-2-yl]cyclopropyl]methyl]-2-cyclopropyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

• Compound Name: (2R)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-[[2-[(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-2-yl]cyclopropyl]methyl]-2-cyclopropyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
• PubChem CID: 167211598
• Molecular Formula: C52H56Cl2F4N12O4
• Molecular Weight: 1060.00 g/mol
• Exact Mass: 1058.39
• IUPAC Name: (2R)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-[[2-[(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-2-yl]cyclopropyl]methyl]-2-cyclopropyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
• SMILES: C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C4CC4Cn4c(=O)c5c(c6cc(Nc7nc(N8CCC(F)(F)[C@@H](C)C8)ncc7Cl)ccc64)N[C@@H](C4CC4)CCO5)N3)n2)CCC1(F)F
• InChI: InChI=1S/C52H56Cl2F4N12O4/c1-26-23-68(14-12-51(26,55)56)49-59-21-35(53)45(65-49)61-30-6-8-39-33(19-30)41-43(47(71)67(39)3)73-17-11-38(64-41)32-18-29(32)25-70-40-9-7-31(20-34(40)42-44(48(70)72)74-16-10-37(63-42)28-4-5-28)62-46-36(54)22-60-50(66-46)69-15-13-52(57,58)27(2)24-69/h6-9,19-22,26-29,32,37-38,63-64H,4-5,10-18,23-25H2,1-3H3,(H,59,61,65)(H,60,62,66)/t26-,27+,29?,32?,37-,38-/m1/s1
• InChIKey: FNAMGNDCVMVXHH-AAWBJGFZSA-N
• XLogP: 10.06
• TPSA: 168.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.00
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (2R)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-[[2-[(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-2-yl]cyclopropyl]methyl]-2-cyclopropyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 167211598) is (2R)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-[[2-[(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-2-yl]cyclopropyl]methyl]-2-cyclopropyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.

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

The canonical SMILES for (2R)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-[[2-[(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-2-yl]cyclopropyl]methyl]-2-cyclopropyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC[C@H](C4CC4Cn4c(=O)c5c(c6cc(Nc7nc(N8CCC(F)(F)[C@@H](C)C8)ncc7Cl)ccc64)N[C@@H](C4CC4)CCO5)N3)n2)CCC1(F)F.

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

The InChIKey is FNAMGNDCVMVXHH-AAWBJGFZSA-N. The full InChI is InChI=1S/C52H56Cl2F4N12O4/c1-26-23-68(14-12-51(26,55)56)49-59-21-35(53)45(65-49)61-30-6-8-39-33(19-30)41-43(47(71)67(39)3)73-17-11-38(64-41)32-18-29(32)25-70-40-9-7-31(20-34(40)42-44(48(70)72)74-16-10-37(63-42)28-4-5-28)62-46-36(54)22-60-50(66-46)69-15-13-52(57,58)27(2)24-69/h6-9,19-22,26-29,32,37-38,63-64H,4-5,10-18,23-25H2,1-3H3,(H,59,61,65)(H,60,62,66)/t26-,27+,29?,32?,37-,38-/m1/s1.

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

(2R)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-[[2-[(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-2-yl]cyclopropyl]methyl]-2-cyclopropyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 1060.00 g/mol, XLogP of 10.06, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-[[2-[(2R)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-2-yl]cyclopropyl]methyl]-2-cyclopropyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 167211598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).