21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene

C38H28FN3S — CID 140951523

IUPAC21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2cccnc2N(c2cccc(C(F)c3cccc(-c4ccccn4)c3)c2)c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C38H28FN3S/c1-38(2)30-19-18-29-28-14-3-4-17-33(28)43-36(29)35(30)42(37-31(38)15-9-21-41-37)27-13-8-12-26(23-27)34(39)25-11-7-10-24(22-25)32-16-5-6-20-40-32/h3-23,34H,1-2H3
InChIKeySNYQCBNWDZPBAR-UHFFFAOYSA-N
MW577.73 g/mol
LogP10.68
Rot. Bonds4

About 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene

21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene (PubChem CID 140951523) has the molecular formula C38H28FN3S and a molecular weight of 577.73 g/mol. Its IUPAC name is 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene
PubChem CID140951523
Molecular FormulaC38H28FN3S
Molecular Weight577.73 g/mol
Exact Mass577.20
IUPAC Name21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2cccnc2N(c2cccc(C(F)c3cccc(-c4ccccn4)c3)c2)c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C38H28FN3S/c1-38(2)30-19-18-29-28-14-3-4-17-33(28)43-36(29)35(30)42(37-31(38)15-9-21-41-37)27-13-8-12-26(23-27)34(39)25-11-7-10-24(22-25)32-16-5-6-20-40-32/h3-23,34H,1-2H3
InChIKeySNYQCBNWDZPBAR-UHFFFAOYSA-N
XLogP10.68
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene with MolForge

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Related Compounds

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CID 89798904
6-N-dibenzothiophen-4-yl-1-N-(9,9-dimethylfluoren-4-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798906
N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 90363919
7-(1-benzothiophen-6-yl)-8-fluoro-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658085
7-(1-benzothiophen-7-yl)-8-fluoro-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658086
N-(2-fluorophenyl)-N-[7-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 123641818
(2E)-3-(6-tert-butylisoquinolin-1-yl)-2-[3-(6-tert-butylisoquinolin-1-yl)-6-fluoro-1,3-benzothiazol-2-ylidene]-6-fluoro-1,3-benzothiazole
CID 124177753
6-[3,6-Bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-1-[3-(2,3,4,5,6-pentafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-methylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 129302953
4-Dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263545
4-[4-(3-Fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine
CID 142336216
4-(4-Fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 144806152

Frequently Asked Questions

What is the IUPAC name of 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene?
The IUPAC name of 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene (CID 140951523) is 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene.
What is the SMILES notation for 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene?
The canonical SMILES for 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene is CC1(C)c2cccnc2N(c2cccc(C(F)c3cccc(-c4ccccn4)c3)c2)c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene?
The InChIKey is SNYQCBNWDZPBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28FN3S/c1-38(2)30-19-18-29-28-14-3-4-17-33(28)43-36(29)35(30)42(37-31(38)15-9-21-41-37)27-13-8-12-26(23-27)34(39)25-11-7-10-24(22-25)32-16-5-6-20-40-32/h3-23,34H,1-2H3.
What are the key properties of 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene?
21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene has a molecular weight of 577.73 g/mol, XLogP of 10.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-3-thia-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 140951523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).