3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

C45H49ClF4N10O4 — CID 176936230

About 3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176936230) has the molecular formula C45H49ClF4N10O4 and a molecular weight of 905.40 g/mol. Its IUPAC name is 3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 176936230
• Molecular Formula: C45H49ClF4N10O4
• Molecular Weight: 905.40 g/mol
• Exact Mass: 904.36
• IUPAC Name: 3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CN(c2ncc(Cl)c(Nc3cc4c5c(c(=O)n(C)c4cc3F)OCC(F)(F)C(C3CC3)N5)n2)CC[C@@H]1CN1CCC(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2F)CC1
• InChI: InChI=1S/C45H49ClF4N10O4/c1-22-19-60(15-12-25(22)20-59-13-10-23(11-14-59)26-6-7-27-36(56-58(3)38(27)35(26)48)28-8-9-34(61)53-42(28)62)44-51-18-30(46)41(55-44)52-32-16-29-33(17-31(32)47)57(2)43(63)39-37(29)54-40(24-4-5-24)45(49,50)21-64-39/h6-7,16-18,22-25,28,40,54H,4-5,8-15,19-21H2,1-3H3,(H,51,52,55)(H,53,61,62)/t22-,25-,28?,40?/m1/s1
• InChIKey: AHUSXCKYVANPDN-NWZTUPLWSA-N
• XLogP: 6.97
• TPSA: 151.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.40
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176936230) is 3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is C[C@@H]1CN(c2ncc(Cl)c(Nc3cc4c5c(c(=O)n(C)c4cc3F)OCC(F)(F)C(C3CC3)N5)n2)CC[C@@H]1CN1CCC(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2F)CC1.

What is the InChIKey of 3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is AHUSXCKYVANPDN-NWZTUPLWSA-N. The full InChI is InChI=1S/C45H49ClF4N10O4/c1-22-19-60(15-12-25(22)20-59-13-10-23(11-14-59)26-6-7-27-36(56-58(3)38(27)35(26)48)28-8-9-34(61)53-42(28)62)44-51-18-30(46)41(55-44)52-32-16-29-33(17-31(32)47)57(2)43(63)39-37(29)54-40(24-4-5-24)45(49,50)21-64-39/h6-7,16-18,22-25,28,40,54H,4-5,8-15,19-21H2,1-3H3,(H,51,52,55)(H,53,61,62)/t22-,25-,28?,40?/m1/s1.

What are the key properties of 3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 905.40 g/mol, XLogP of 6.97, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[(3S,4S)-1-[5-chloro-4-[(2-cyclopropyl-3,3,9-trifluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]methyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176936230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).