2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol

C27H22FN7OS — CID 58346422

IUPAC2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol
SMILESOCCn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C27H22FN7OS/c28-18-3-1-2-16(10-18)13-35-23-7-4-19(11-17(23)12-31-35)32-26-24-20-5-6-22-21(14-34(33-22)8-9-36)25(20)37-27(24)30-15-29-26/h1-4,7,10-12,14-15,36H,5-6,8-9,13H2,(H,29,30,32)
InChIKeyJYSMQPGSNWVDDB-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.93
Rot. Bonds6

About 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol

2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol (PubChem CID 58346422) has the molecular formula C27H22FN7OS and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol.

Molecular Properties

Compound Name2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol
PubChem CID58346422
Molecular FormulaC27H22FN7OS
Molecular Weight511.59 g/mol
Exact Mass511.16
IUPAC Name2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol
SMILESOCCn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C27H22FN7OS/c28-18-3-1-2-16(10-18)13-35-23-7-4-19(11-17(23)12-31-35)32-26-24-20-5-6-22-21(14-34(33-22)8-9-36)25(20)37-27(24)30-15-29-26/h1-4,7,10-12,14-15,36H,5-6,8-9,13H2,(H,29,30,32)
InChIKeyJYSMQPGSNWVDDB-UHFFFAOYSA-N
XLogP4.93
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol?
The IUPAC name of 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol (CID 58346422) is 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol.
What is the SMILES notation for 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol?
The canonical SMILES for 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol is OCCn1cc2c(n1)CCc1c-2sc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol?
The InChIKey is JYSMQPGSNWVDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7OS/c28-18-3-1-2-16(10-18)13-35-23-7-4-19(11-17(23)12-31-35)32-26-24-20-5-6-22-21(14-34(33-22)8-9-36)25(20)37-27(24)30-15-29-26/h1-4,7,10-12,14-15,36H,5-6,8-9,13H2,(H,29,30,32).
What are the key properties of 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol?
2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol has a molecular weight of 511.59 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethanol is sourced from PubChem (CID 58346422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).