(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one

C42H40F3N13O3 — CID 176675536

IUPAC(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
SMILESCO[C@H]1CN(C)C(=O)[C@@H]2C[C@@H](CN2c2nc(N3C4CC3CN(c3ncco3)C4)nc3c2cnn3-c2ccc(F)cc2F)Nc2cccc(n2)-c2cc(F)cc3nc(C)n(c23)C1
InChIInChI=1S/C42H40F3N13O3/c1-22-48-33-13-24(44)11-29-32-5-4-6-36(50-32)49-25-14-35(40(59)53(2)20-28(60-3)21-55(22)37(29)33)56(17-25)38-30-16-47-58(34-8-7-23(43)12-31(34)45)39(30)52-41(51-38)57-26-15-27(57)19-54(18-26)42-46-9-10-61-42/h4-13,16,25-28,35H,14-15,17-21H2,1-3H3,(H,49,50)/t25-,26?,27?,28-,35-/m0/s1
InChIKeyQSVCATLBFUXTRQ-SNXAWWOTSA-N
MW831.86 g/mol
LogP4.95
Rot. Bonds5

About (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one

(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one (PubChem CID 176675536) has the molecular formula C42H40F3N13O3 and a molecular weight of 831.86 g/mol. Its IUPAC name is (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one.

Molecular Properties

Compound Name(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
PubChem CID176675536
Molecular FormulaC42H40F3N13O3
Molecular Weight831.86 g/mol
Exact Mass831.33
IUPAC Name(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
SMILESCO[C@H]1CN(C)C(=O)[C@@H]2C[C@@H](CN2c2nc(N3C4CC3CN(c3ncco3)C4)nc3c2cnn3-c2ccc(F)cc2F)Nc2cccc(n2)-c2cc(F)cc3nc(C)n(c23)C1
InChIInChI=1S/C42H40F3N13O3/c1-22-48-33-13-24(44)11-29-32-5-4-6-36(50-32)49-25-14-35(40(59)53(2)20-28(60-3)21-55(22)37(29)33)56(17-25)38-30-16-47-58(34-8-7-23(43)12-31(34)45)39(30)52-41(51-38)57-26-15-27(57)19-54(18-26)42-46-9-10-61-42/h4-13,16,25-28,35H,14-15,17-21H2,1-3H3,(H,49,50)/t25-,26?,27?,28-,35-/m0/s1
InChIKeyQSVCATLBFUXTRQ-SNXAWWOTSA-N
XLogP4.95
TPSA151.63 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.86
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one?
The IUPAC name of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one (CID 176675536) is (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one.
What is the SMILES notation for (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one?
The canonical SMILES for (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one is CO[C@H]1CN(C)C(=O)[C@@H]2C[C@@H](CN2c2nc(N3C4CC3CN(c3ncco3)C4)nc3c2cnn3-c2ccc(F)cc2F)Nc2cccc(n2)-c2cc(F)cc3nc(C)n(c23)C1.
What is the InChIKey of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one?
The InChIKey is QSVCATLBFUXTRQ-SNXAWWOTSA-N. The full InChI is InChI=1S/C42H40F3N13O3/c1-22-48-33-13-24(44)11-29-32-5-4-6-36(50-32)49-25-14-35(40(59)53(2)20-28(60-3)21-55(22)37(29)33)56(17-25)38-30-16-47-58(34-8-7-23(43)12-31(34)45)39(30)52-41(51-38)57-26-15-27(57)19-54(18-26)42-46-9-10-61-42/h4-13,16,25-28,35H,14-15,17-21H2,1-3H3,(H,49,50)/t25-,26?,27?,28-,35-/m0/s1.
What are the key properties of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one?
(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one has a molecular weight of 831.86 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[3-(1,3-oxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-22-fluoro-15-methoxy-13,18-dimethyl-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one is sourced from PubChem (CID 176675536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).