(8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one

C33H30F2N10O — CID 170611421

IUPAC(8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
SMILESCN1CCCc2c3c(cccc3nn2C)-c2ccnc(n2)N[C@H]2C[C@@H](C1=O)N(c1nccn3c(-c4ccc(F)cc4F)ncc13)C2
InChIInChI=1S/C33H30F2N10O/c1-42-13-4-7-26-29-22(5-3-6-25(29)41-43(26)2)24-10-11-37-33(40-24)39-20-16-27(32(42)46)45(18-20)31-28-17-38-30(44(28)14-12-36-31)21-9-8-19(34)15-23(21)35/h3,5-6,8-12,14-15,17,20,27H,4,7,13,16,18H2,1-2H3,(H,37,39,40)/t20-,27-/m0/s1
InChIKeySZOCDIXFGABGQA-DCFHFQCYSA-N
MW620.67 g/mol
LogP4.48
Rot. Bonds2

About (8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one

(8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one (PubChem CID 170611421) has the molecular formula C33H30F2N10O and a molecular weight of 620.67 g/mol. Its IUPAC name is (8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one.

Molecular Properties

Compound Name(8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
PubChem CID170611421
Molecular FormulaC33H30F2N10O
Molecular Weight620.67 g/mol
Exact Mass620.26
IUPAC Name(8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
SMILESCN1CCCc2c3c(cccc3nn2C)-c2ccnc(n2)N[C@H]2C[C@@H](C1=O)N(c1nccn3c(-c4ccc(F)cc4F)ncc13)C2
InChIInChI=1S/C33H30F2N10O/c1-42-13-4-7-26-29-22(5-3-6-25(29)41-43(26)2)24-10-11-37-33(40-24)39-20-16-27(32(42)46)45(18-20)31-28-17-38-30(44(28)14-12-36-31)21-9-8-19(34)15-23(21)35/h3,5-6,8-12,14-15,17,20,27H,4,7,13,16,18H2,1-2H3,(H,37,39,40)/t20-,27-/m0/s1
InChIKeySZOCDIXFGABGQA-DCFHFQCYSA-N
XLogP4.48
TPSA109.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.67
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?
The IUPAC name of (8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one (CID 170611421) is (8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one.
What is the SMILES notation for (8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?
The canonical SMILES for (8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one is CN1CCCc2c3c(cccc3nn2C)-c2ccnc(n2)N[C@H]2C[C@@H](C1=O)N(c1nccn3c(-c4ccc(F)cc4F)ncc13)C2.
What is the InChIKey of (8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?
The InChIKey is SZOCDIXFGABGQA-DCFHFQCYSA-N. The full InChI is InChI=1S/C33H30F2N10O/c1-42-13-4-7-26-29-22(5-3-6-25(29)41-43(26)2)24-10-11-37-33(40-24)39-20-16-27(32(42)46)45(18-20)31-28-17-38-30(44(28)14-12-36-31)21-9-8-19(34)15-23(21)35/h3,5-6,8-12,14-15,17,20,27H,4,7,13,16,18H2,1-2H3,(H,37,39,40)/t20-,27-/m0/s1.
What are the key properties of (8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one?
(8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one has a molecular weight of 620.67 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S)-10-[3-(2,4-difluorophenyl)imidazo[1,5-a]pyrazin-8-yl]-13,18-dimethyl-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one is sourced from PubChem (CID 170611421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).