(2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

C43H49F2N9O5 — CID 170616802

IUPAC(2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCc1cnc(N2CC3(CC[C@@H](Oc4ccc5c(C6CCC(=O)NC6O)nn(C)c5c4)[C@H](C)C3)C2)nc1Nc1ccc2c(c1)c1c(c(=O)n2C)OCC(F)(F)[C@H](C2CC2)N1
InChIInChI=1S/C43H49F2N9O5/c1-22-17-42(14-13-32(22)59-26-8-9-27-31(16-26)53(4)51-34(27)28-10-12-33(55)48-39(28)56)19-54(20-42)41-46-18-23(2)38(50-41)47-25-7-11-30-29(15-25)35-36(40(57)52(30)3)58-21-43(44,45)37(49-35)24-5-6-24/h7-9,11,15-16,18,22,24,28,32,37,39,49,56H,5-6,10,12-14,17,19-21H2,1-4H3,(H,48,55)(H,46,47,50)/t22-,28?,32-,37+,39?/m1/s1
InChIKeyZYXRXVYJAAIIIL-LTEYSSOYSA-N
MW809.92 g/mol
LogP5.87
Rot. Bonds7

About (2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

(2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 170616802) has the molecular formula C43H49F2N9O5 and a molecular weight of 809.92 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID170616802
Molecular FormulaC43H49F2N9O5
Molecular Weight809.92 g/mol
Exact Mass809.38
IUPAC Name(2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESCc1cnc(N2CC3(CC[C@@H](Oc4ccc5c(C6CCC(=O)NC6O)nn(C)c5c4)[C@H](C)C3)C2)nc1Nc1ccc2c(c1)c1c(c(=O)n2C)OCC(F)(F)[C@H](C2CC2)N1
InChIInChI=1S/C43H49F2N9O5/c1-22-17-42(14-13-32(22)59-26-8-9-27-31(16-26)53(4)51-34(27)28-10-12-33(55)48-39(28)56)19-54(20-42)41-46-18-23(2)38(50-41)47-25-7-11-30-29(15-25)35-36(40(57)52(30)3)58-21-43(44,45)37(49-35)24-5-6-24/h7-9,11,15-16,18,22,24,28,32,37,39,49,56H,5-6,10,12-14,17,19-21H2,1-4H3,(H,48,55)(H,46,47,50)/t22-,28?,32-,37+,39?/m1/s1
InChIKeyZYXRXVYJAAIIIL-LTEYSSOYSA-N
XLogP5.87
TPSA160.69 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.92
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of (2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 170616802) is (2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for (2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for (2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is Cc1cnc(N2CC3(CC[C@@H](Oc4ccc5c(C6CCC(=O)NC6O)nn(C)c5c4)[C@H](C)C3)C2)nc1Nc1ccc2c(c1)c1c(c(=O)n2C)OCC(F)(F)[C@H](C2CC2)N1.
What is the InChIKey of (2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is ZYXRXVYJAAIIIL-LTEYSSOYSA-N. The full InChI is InChI=1S/C43H49F2N9O5/c1-22-17-42(14-13-32(22)59-26-8-9-27-31(16-26)53(4)51-34(27)28-10-12-33(55)48-39(28)56)19-54(20-42)41-46-18-23(2)38(50-41)47-25-7-11-30-29(15-25)35-36(40(57)52(30)3)58-21-43(44,45)37(49-35)24-5-6-24/h7-9,11,15-16,18,22,24,28,32,37,39,49,56H,5-6,10,12-14,17,19-21H2,1-4H3,(H,48,55)(H,46,47,50)/t22-,28?,32-,37+,39?/m1/s1.
What are the key properties of (2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?
(2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 809.92 g/mol, XLogP of 5.87, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-3,3-difluoro-10-[[2-[(6R,7R)-7-[3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]oxy-6-methyl-2-azaspiro[3.5]nonan-2-yl]-5-methylpyrimidin-4-yl]amino]-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 170616802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).