3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

C49H56ClF3IN11O4 — CID 176936343

IUPAC3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2F)CC[C@]1(I)CN1CCC2(CC1)CCN(c1ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n1)CC2
InChIInChI=1S/C49H56ClF3IN11O4/c1-27-24-65(35-10-7-30-38(60-62(3)40(30)37(35)51)31-8-11-36(66)57-44(31)67)21-16-48(27,54)25-63-17-12-47(13-18-63)14-19-64(20-15-47)46-55-23-33(50)43(59-46)56-29-6-9-34-32(22-29)39-41(45(68)61(34)2)69-26-49(52,53)42(58-39)28-4-5-28/h6-7,9-10,22-23,27-28,31,42,58H,4-5,8,11-21,24-26H2,1-3H3,(H,55,56,59)(H,57,66,67)/t27-,31?,42+,48+/m1/s1
InChIKeyQJCHAJLSKHACGE-BARXIRFHSA-N
MW1082.41 g/mol
LogP7.89
Rot. Bonds8

About 3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 176936343) has the molecular formula C49H56ClF3IN11O4 and a molecular weight of 1082.41 g/mol. Its IUPAC name is 3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID176936343
Molecular FormulaC49H56ClF3IN11O4
Molecular Weight1082.41 g/mol
Exact Mass1081.32
IUPAC Name3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2F)CC[C@]1(I)CN1CCC2(CC1)CCN(c1ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n1)CC2
InChIInChI=1S/C49H56ClF3IN11O4/c1-27-24-65(35-10-7-30-38(60-62(3)40(30)37(35)51)31-8-11-36(66)57-44(31)67)21-16-48(27,54)25-63-17-12-47(13-18-63)14-19-64(20-15-47)46-55-23-33(50)43(59-46)56-29-6-9-34-32(22-29)39-41(45(68)61(34)2)69-26-49(52,53)42(58-39)28-4-5-28/h6-7,9-10,22-23,27-28,31,42,58H,4-5,8,11-21,24-26H2,1-3H3,(H,55,56,59)(H,57,66,67)/t27-,31?,42+,48+/m1/s1
InChIKeyQJCHAJLSKHACGE-BARXIRFHSA-N
XLogP7.89
TPSA154.78 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.41
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[9-[[1-[5-chloro-4-[(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]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432547
3-[7-[7-[5-chloro-4-[(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]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433096
3-[7-[4-[[(3S,4S)-1-[5-chloro-4-[(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-methylpiperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170434738
3-[6-[1-[1-[1-[5-chloro-4-[(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]piperidin-4-yl]ethyl]piperidin-4-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione
CID 176936191
3-[7-[4-[[4-[5-chloro-4-[(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]-1,4-diazepan-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433175
3-[7-[4-[(1S)-1-[4-[5-chloro-4-[(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]piperazin-1-yl]ethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433203
3-[7-[4-[(1R)-1-[1-[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]piperidin-4-yl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432615
3-[6-[[1-[5-chloro-4-[(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]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170616746
3-[6-[[(3R,4R)-1-[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-methylpiperidin-4-yl]amino]-1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidine-2,6-dione
CID 176936322
3-[7-[1-[[1-[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]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170432831
(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
3-[6-[1-[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]piperidin-4-yl]oxy-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170433062

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione (CID 176936343) is 3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is C[C@@H]1CN(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2F)CC[C@]1(I)CN1CCC2(CC1)CCN(c1ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n1)CC2.
What is the InChIKey of 3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is QJCHAJLSKHACGE-BARXIRFHSA-N. The full InChI is InChI=1S/C49H56ClF3IN11O4/c1-27-24-65(35-10-7-30-38(60-62(3)40(30)37(35)51)31-8-11-36(66)57-44(31)67)21-16-48(27,54)25-63-17-12-47(13-18-63)14-19-64(20-15-47)46-55-23-33(50)43(59-46)56-29-6-9-34-32(22-29)39-41(45(68)61(34)2)69-26-49(52,53)42(58-39)28-4-5-28/h6-7,9-10,22-23,27-28,31,42,58H,4-5,8,11-21,24-26H2,1-3H3,(H,55,56,59)(H,57,66,67)/t27-,31?,42+,48+/m1/s1.
What are the key properties of 3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 1082.41 g/mol, XLogP of 7.89, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3R,4R)-4-[[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]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]-4-iodo-3-methylpiperidin-1-yl]-7-fluoro-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176936343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).