(8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[4-(1,3-oxazol-5-yl)piperidin-1-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

C42H41F3N12O3 — CID 176884103

About (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[4-(1,3-oxazol-5-yl)piperidin-1-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-[4-(1,3-oxazol-5-yl)piperidin-1-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 176884103) has the molecular formula C42H41F3N12O3 and a molecular weight of 818.87 g/mol. Its IUPAC name is (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[4-(1,3-oxazol-5-yl)piperidin-1-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-[4-(1,3-oxazol-5-yl)piperidin-1-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: 176884103
• Molecular Formula: C42H41F3N12O3
• Molecular Weight: 818.87 g/mol
• Exact Mass: 818.34
• IUPAC Name: (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[4-(1,3-oxazol-5-yl)piperidin-1-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
• SMILES: CO[C@H]1CN(C)C(=O)[C@@H]2C[C@@H](CN2c2nc(N3CCC(c4cnco4)CC3)nc3c2cnn3-c2ccc(F)cc2F)Nc2cccc(n2)-c2cc(F)cc3nc(C)n(c23)C1
• InChI: InChI=1S/C42H41F3N12O3/c1-23-48-33-15-26(44)13-29-32-5-4-6-37(50-32)49-27-16-35(41(58)53(2)20-28(59-3)21-55(23)38(29)33)56(19-27)39-30-17-47-57(34-8-7-25(43)14-31(34)45)40(30)52-42(51-39)54-11-9-24(10-12-54)36-18-46-22-60-36/h4-8,13-15,17-18,22,24,27-28,35H,9-12,16,19-21H2,1-3H3,(H,49,50)/t27-,28-,35-/m0/s1
• InChIKey: BHZXXUWERINBEO-NCABMWHOSA-N
• XLogP: 5.87
• TPSA: 148.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.87
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[4-(1,3-oxazol-5-yl)piperidin-1-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-[4-(1,3-oxazol-5-yl)piperidin-1-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 176884103) is (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[4-(1,3-oxazol-5-yl)piperidin-1-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-[4-(1,3-oxazol-5-yl)piperidin-1-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-[4-(1,3-oxazol-5-yl)piperidin-1-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(N3CCC(c4cnco4)CC3)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-[4-(1,3-oxazol-5-yl)piperidin-1-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 BHZXXUWERINBEO-NCABMWHOSA-N. The full InChI is InChI=1S/C42H41F3N12O3/c1-23-48-33-15-26(44)13-29-32-5-4-6-37(50-32)49-27-16-35(41(58)53(2)20-28(59-3)21-55(23)38(29)33)56(19-27)39-30-17-47-57(34-8-7-25(43)14-31(34)45)40(30)52-42(51-39)54-11-9-24(10-12-54)36-18-46-22-60-36/h4-8,13-15,17-18,22,24,27-28,35H,9-12,16,19-21H2,1-3H3,(H,49,50)/t27-,28-,35-/m0/s1.

What are the key properties of (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[4-(1,3-oxazol-5-yl)piperidin-1-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-[4-(1,3-oxazol-5-yl)piperidin-1-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 818.87 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,15R)-10-[1-(2,4-difluorophenyl)-6-[4-(1,3-oxazol-5-yl)piperidin-1-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 176884103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).