3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

C49H56F3N11O4 — CID 176936274

About 3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176936274) has the molecular formula C49H56F3N11O4 and a molecular weight of 920.05 g/mol. Its IUPAC name is 3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176936274
• Molecular Formula: C49H56F3N11O4
• Molecular Weight: 920.05 g/mol
• Exact Mass: 919.45
• IUPAC Name: 3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cc1cnc(N2C=CC3(CCN(CC4CCN(c5cc6c(cc5F)c(C5CCC(=O)NC5=O)nn6C)CC4)CC3)CC2)nc1Nc1ccc2c(c1)c1c(c(=O)n2C)OCC(F)(F)[C@H](C2CC2)N1
• InChI: InChI=1S/C49H56F3N11O4/c1-28-25-53-47(57-44(28)54-31-6-8-36-33(22-31)41-42(46(66)59(36)2)67-27-49(51,52)43(56-41)30-4-5-30)63-20-14-48(15-21-63)12-18-61(19-13-48)26-29-10-16-62(17-11-29)38-24-37-34(23-35(38)50)40(58-60(37)3)32-7-9-39(64)55-45(32)65/h6,8,14,20,22-25,29-30,32,43,56H,4-5,7,9-13,15-19,21,26-27H2,1-3H3,(H,53,54,57)(H,55,64,65)/t32?,43-/m0/s1
• InChIKey: UJWSUBCCTVFNGD-INYKVJDPSA-N
• XLogP: 6.87
• TPSA: 154.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.05
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176936274) is 3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is Cc1cnc(N2C=CC3(CCN(CC4CCN(c5cc6c(cc5F)c(C5CCC(=O)NC5=O)nn6C)CC4)CC3)CC2)nc1Nc1ccc2c(c1)c1c(c(=O)n2C)OCC(F)(F)[C@H](C2CC2)N1.

What is the InChIKey of 3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is UJWSUBCCTVFNGD-INYKVJDPSA-N. The full InChI is InChI=1S/C49H56F3N11O4/c1-28-25-53-47(57-44(28)54-31-6-8-36-33(22-31)41-42(46(66)59(36)2)67-27-49(51,52)43(56-41)30-4-5-30)63-20-14-48(15-21-63)12-18-61(19-13-48)26-29-10-16-62(17-11-29)38-24-37-34(23-35(38)50)40(58-60(37)3)32-7-9-39(64)55-45(32)65/h6,8,14,20,22-25,29-30,32,43,56H,4-5,7,9-13,15-19,21,26-27H2,1-3H3,(H,53,54,57)(H,55,64,65)/t32?,43-/m0/s1.

What are the key properties of 3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 920.05 g/mol, XLogP of 6.87, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[3-[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]-5-methylpyrimidin-2-yl]-3,9-diazaspiro[5.5]undec-4-en-9-yl]methyl]piperidin-1-yl]-5-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176936274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).