28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one

C36H47F2N5O4S — CID 68790233

IUPAC28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
SMILESCN1CCCC2COc3c(CN4CCC(F)(F)C4)cccc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1
InChIInChI=1S/C36H47F2N5O4S/c1-40-16-7-8-25-21-43-31-20-27(35(44)39-48(45,46)41(2)19-18-40)13-14-29(31)32(26-9-4-3-5-10-26)33(43)30-12-6-11-28(34(30)47-23-25)22-42-17-15-36(37,38)24-42/h6,11-14,20,25-26H,3-5,7-10,15-19,21-24H2,1-2H3,(H,39,44)
InChIKeyHVINBYHULQGJBX-UHFFFAOYSA-N
MW683.87 g/mol
LogP5.84
Rot. Bonds3

About 28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one

28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one (PubChem CID 68790233) has the molecular formula C36H47F2N5O4S and a molecular weight of 683.87 g/mol. Its IUPAC name is 28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one.

Molecular Properties

Compound Name28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
PubChem CID68790233
Molecular FormulaC36H47F2N5O4S
Molecular Weight683.87 g/mol
Exact Mass683.33
IUPAC Name28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
SMILESCN1CCCC2COc3c(CN4CCC(F)(F)C4)cccc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1
InChIInChI=1S/C36H47F2N5O4S/c1-40-16-7-8-25-21-43-31-20-27(35(44)39-48(45,46)41(2)19-18-40)13-14-29(31)32(26-9-4-3-5-10-26)33(43)30-12-6-11-28(34(30)47-23-25)22-42-17-15-36(37,38)24-42/h6,11-14,20,25-26H,3-5,7-10,15-19,21-24H2,1-2H3,(H,39,44)
InChIKeyHVINBYHULQGJBX-UHFFFAOYSA-N
XLogP5.84
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.87
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?
The IUPAC name of 28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one (CID 68790233) is 28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one.
What is the SMILES notation for 28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?
The canonical SMILES for 28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one is CN1CCCC2COc3c(CN4CCC(F)(F)C4)cccc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1.
What is the InChIKey of 28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?
The InChIKey is HVINBYHULQGJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F2N5O4S/c1-40-16-7-8-25-21-43-31-20-27(35(44)39-48(45,46)41(2)19-18-40)13-14-29(31)32(26-9-4-3-5-10-26)33(43)30-12-6-11-28(34(30)47-23-25)22-42-17-15-36(37,38)24-42/h6,11-14,20,25-26H,3-5,7-10,15-19,21-24H2,1-2H3,(H,39,44).
What are the key properties of 28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?
28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one has a molecular weight of 683.87 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 28-cyclohexyl-21-[(3,3-difluoropyrrolidin-1-yl)methyl]-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one is sourced from PubChem (CID 68790233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).