14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one

C37H41FN6O3S — CID 156639538

IUPAC14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
SMILESCC(C)(C)c1ccnc(C2CC3CC34CN(c3nc(F)c(Cc5ccccc5)cc3C(=O)NS(=O)(=O)c3cccc(n3)N2)C(C)(C)C4)c1
InChIInChI=1S/C37H41FN6O3S/c1-35(2,3)25-14-15-39-28(18-25)29-19-26-20-37(26)21-36(4,5)44(22-37)33-27(17-24(32(38)42-33)16-23-10-7-6-8-11-23)34(45)43-48(46,47)31-13-9-12-30(40-29)41-31/h6-15,17-18,26,29H,16,19-22H2,1-5H3,(H,40,41)(H,43,45)
InChIKeyVYCROUPFZHGVKZ-UHFFFAOYSA-N
MW668.84 g/mol
LogP6.57
Rot. Bonds3

About 14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one

14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one (PubChem CID 156639538) has the molecular formula C37H41FN6O3S and a molecular weight of 668.84 g/mol. Its IUPAC name is 14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one.

Molecular Properties

Compound Name14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
PubChem CID156639538
Molecular FormulaC37H41FN6O3S
Molecular Weight668.84 g/mol
Exact Mass668.29
IUPAC Name14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
SMILESCC(C)(C)c1ccnc(C2CC3CC34CN(c3nc(F)c(Cc5ccccc5)cc3C(=O)NS(=O)(=O)c3cccc(n3)N2)C(C)(C)C4)c1
InChIInChI=1S/C37H41FN6O3S/c1-35(2,3)25-14-15-39-28(18-25)29-19-26-20-37(26)21-36(4,5)44(22-37)33-27(17-24(32(38)42-33)16-23-10-7-6-8-11-23)34(45)43-48(46,47)31-13-9-12-30(40-29)41-31/h6-15,17-18,26,29H,16,19-22H2,1-5H3,(H,40,41)(H,43,45)
InChIKeyVYCROUPFZHGVKZ-UHFFFAOYSA-N
XLogP6.57
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?
The IUPAC name of 14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one (CID 156639538) is 14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one.
What is the SMILES notation for 14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?
The canonical SMILES for 14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one is CC(C)(C)c1ccnc(C2CC3CC34CN(c3nc(F)c(Cc5ccccc5)cc3C(=O)NS(=O)(=O)c3cccc(n3)N2)C(C)(C)C4)c1.
What is the InChIKey of 14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?
The InChIKey is VYCROUPFZHGVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN6O3S/c1-35(2,3)25-14-15-39-28(18-25)29-19-26-20-37(26)21-36(4,5)44(22-37)33-27(17-24(32(38)42-33)16-23-10-7-6-8-11-23)34(45)43-48(46,47)31-13-9-12-30(40-29)41-31/h6-15,17-18,26,29H,16,19-22H2,1-5H3,(H,40,41)(H,43,45).
What are the key properties of 14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one?
14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one has a molecular weight of 668.84 g/mol, XLogP of 6.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-3-(4-tert-butyl-2-pyridinyl)-13-fluoro-9,9-dimethyl-19,19-dioxo-19λ6-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one is sourced from PubChem (CID 156639538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).