1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C49H57ClF2N10O4 — CID 175984590

IUPAC1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(N2C(=O)CCCC2=O)c2ccc(C3CCN(CC4CCC5(CC4)CCN(c4ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n4)CC5)CC3)cc21
InChIInChI=1S/C49H57ClF2N10O4/c1-58-37-11-9-33(25-35(37)41-42(46(58)65)66-28-49(51,52)43(55-41)31-6-7-31)54-44-36(50)26-53-47(56-44)61-22-18-48(19-23-61)16-12-29(13-17-48)27-60-20-14-30(15-21-60)32-8-10-34-38(24-32)59(2)57-45(34)62-39(63)4-3-5-40(62)64/h8-11,24-26,29-31,43,55H,3-7,12-23,27-28H2,1-2H3,(H,53,54,56)/t43-/m0/s1
InChIKeySZPNVNLOFSINTE-QLKFWGTOSA-N
MW923.51 g/mol
LogP8.53
Rot. Bonds8

About 1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 175984590) has the molecular formula C49H57ClF2N10O4 and a molecular weight of 923.51 g/mol. Its IUPAC name is 1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID175984590
Molecular FormulaC49H57ClF2N10O4
Molecular Weight923.51 g/mol
Exact Mass922.42
IUPAC Name1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(N2C(=O)CCCC2=O)c2ccc(C3CCN(CC4CCC5(CC4)CCN(c4ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n4)CC5)CC3)cc21
InChIInChI=1S/C49H57ClF2N10O4/c1-58-37-11-9-33(25-35(37)41-42(46(58)65)66-28-49(51,52)43(55-41)31-6-7-31)54-44-36(50)26-53-47(56-44)61-22-18-48(19-23-61)16-12-29(13-17-48)27-60-20-14-30(15-21-60)32-8-10-34-38(24-32)59(2)57-45(34)62-39(63)4-3-5-40(62)64/h8-11,24-26,29-31,43,55H,3-7,12-23,27-28H2,1-2H3,(H,53,54,56)/t43-/m0/s1
InChIKeySZPNVNLOFSINTE-QLKFWGTOSA-N
XLogP8.53
TPSA142.75 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.51
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 175984590) is 1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(N2C(=O)CCCC2=O)c2ccc(C3CCN(CC4CCC5(CC4)CCN(c4ncc(Cl)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n4)CC5)CC3)cc21.
What is the InChIKey of 1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is SZPNVNLOFSINTE-QLKFWGTOSA-N. The full InChI is InChI=1S/C49H57ClF2N10O4/c1-58-37-11-9-33(25-35(37)41-42(46(58)65)66-28-49(51,52)43(55-41)31-6-7-31)54-44-36(50)26-53-47(56-44)61-22-18-48(19-23-61)16-12-29(13-17-48)27-60-20-14-30(15-21-60)32-8-10-34-38(24-32)59(2)57-45(34)62-39(63)4-3-5-40(62)64/h8-11,24-26,29-31,43,55H,3-7,12-23,27-28H2,1-2H3,(H,53,54,56)/t43-/m0/s1.
What are the key properties of 1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 923.51 g/mol, XLogP of 8.53, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[3-[5-chloro-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]pyrimidin-2-yl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 175984590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).