(2S)-10-[[5-chloro-2-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

C49H59ClF3N11O4 — CID 176936123

About (2S)-10-[[5-chloro-2-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-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-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-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 176936123) has the molecular formula C49H59ClF3N11O4 and a molecular weight of 958.53 g/mol. Its IUPAC name is (2S)-10-[[5-chloro-2-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-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-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-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: 176936123
• Molecular Formula: C49H59ClF3N11O4
• Molecular Weight: 958.53 g/mol
• Exact Mass: 957.44
• IUPAC Name: (2S)-10-[[5-chloro-2-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
• SMILES: CN1CCC2(CCN(c3ncc(Cl)c(Nc4ccc5c(c4)c4c(c(=O)n5C)OCC(F)(F)[C@H](C5CC5)N4)n3)CC2)CC1C[C@H]1CCCN(c2ccc3c(C4CCC(=O)NC4O)nn(C)c3c2F)C1
• InChI: InChI=1S/C49H59ClF3N11O4/c1-60-18-14-48(23-30(60)21-27-5-4-17-64(25-27)36-12-9-31-39(59-62(3)41(31)38(36)51)32-10-13-37(65)56-45(32)66)15-19-63(20-16-48)47-54-24-34(50)44(58-47)55-29-8-11-35-33(22-29)40-42(46(67)61(35)2)68-26-49(52,53)43(57-40)28-6-7-28/h8-9,11-12,22,24,27-28,30,32,43,45,57,66H,4-7,10,13-21,23,25-26H2,1-3H3,(H,56,65)(H,54,55,58)/t27-,30?,32?,43+,45?/m1/s1
• InChIKey: SSNREOPMRRCGOQ-XPQAWKOYSA-N
• XLogP: 7.27
• TPSA: 157.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.53
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-10-[[5-chloro-2-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-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-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 176936123) is (2S)-10-[[5-chloro-2-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-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-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-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-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is CN1CCC2(CCN(c3ncc(Cl)c(Nc4ccc5c(c4)c4c(c(=O)n5C)OCC(F)(F)[C@H](C5CC5)N4)n3)CC2)CC1C[C@H]1CCCN(c2ccc3c(C4CCC(=O)NC4O)nn(C)c3c2F)C1.

What is the InChIKey of (2S)-10-[[5-chloro-2-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-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 SSNREOPMRRCGOQ-XPQAWKOYSA-N. The full InChI is InChI=1S/C49H59ClF3N11O4/c1-60-18-14-48(23-30(60)21-27-5-4-17-64(25-27)36-12-9-31-39(59-62(3)41(31)38(36)51)32-10-13-37(65)56-45(32)66)15-19-63(20-16-48)47-54-24-34(50)44(58-47)55-29-8-11-35-33(22-29)40-42(46(67)61(35)2)68-26-49(52,53)43(57-40)28-6-7-28/h8-9,11-12,22,24,27-28,30,32,43,45,57,66H,4-7,10,13-21,23,25-26H2,1-3H3,(H,56,65)(H,54,55,58)/t27-,30?,32?,43+,45?/m1/s1.

What are the key properties of (2S)-10-[[5-chloro-2-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-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-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-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 958.53 g/mol, XLogP of 7.27, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-10-[[5-chloro-2-[10-[[(3R)-1-[7-fluoro-3-(2-hydroxy-6-oxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-3-yl]methyl]-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]pyrimidin-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 176936123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).