18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one

C30H33F2N5O3S — CID 170667300

IUPAC18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CN1CC(CN(C3CCC(F)(F)CC3)CC1=O)O2
InChIInChI=1S/C30H33F2N5O3S/c1-19-5-3-6-20(2)28(19)25-14-26-34-29(33-25)35-41(39)24-8-4-7-21(13-24)15-37-17-23(40-26)16-36(18-27(37)38)22-9-11-30(31,32)12-10-22/h3-8,13-14,22-23H,9-12,15-18H2,1-2H3,(H,33,34,35)
InChIKeyIWVVXBWEXLSZMD-UHFFFAOYSA-N
MW581.69 g/mol
LogP4.88
Rot. Bonds2

About 18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one

18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one (PubChem CID 170667300) has the molecular formula C30H33F2N5O3S and a molecular weight of 581.69 g/mol. Its IUPAC name is 18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one.

Molecular Properties

Compound Name18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one
PubChem CID170667300
Molecular FormulaC30H33F2N5O3S
Molecular Weight581.69 g/mol
Exact Mass581.23
IUPAC Name18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CN1CC(CN(C3CCC(F)(F)CC3)CC1=O)O2
InChIInChI=1S/C30H33F2N5O3S/c1-19-5-3-6-20(2)28(19)25-14-26-34-29(33-25)35-41(39)24-8-4-7-21(13-24)15-37-17-23(40-26)16-36(18-27(37)38)22-9-11-30(31,32)12-10-22/h3-8,13-14,22-23H,9-12,15-18H2,1-2H3,(H,33,34,35)
InChIKeyIWVVXBWEXLSZMD-UHFFFAOYSA-N
XLogP4.88
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one?
The IUPAC name of 18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one (CID 170667300) is 18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one.
What is the SMILES notation for 18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one?
The canonical SMILES for 18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)c1cccc(c1)CN1CC(CN(C3CCC(F)(F)CC3)CC1=O)O2.
What is the InChIKey of 18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one?
The InChIKey is IWVVXBWEXLSZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O3S/c1-19-5-3-6-20(2)28(19)25-14-26-34-29(33-25)35-41(39)24-8-4-7-21(13-24)15-37-17-23(40-26)16-36(18-27(37)38)22-9-11-30(31,32)12-10-22/h3-8,13-14,22-23H,9-12,15-18H2,1-2H3,(H,33,34,35).
What are the key properties of 18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one?
18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one has a molecular weight of 581.69 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4,4-difluorocyclohexyl)-12-(2,6-dimethylphenyl)-8-oxo-15-oxa-8λ4-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-20-one is sourced from PubChem (CID 170667300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).