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

C31H30FN9S — CID 58346757

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnc5sc6c(c45)CCc4nn(CCN5CCNCC5)cc4-6)ccc32)c1
InChIInChI=1S/C31H30FN9S/c32-22-3-1-2-20(14-22)17-41-27-7-4-23(15-21(27)16-36-41)37-30-28-24-5-6-26-25(29(24)42-31(28)35-19-34-30)18-40(38-26)13-12-39-10-8-33-9-11-39/h1-4,7,14-16,18-19,33H,5-6,8-13,17H2,(H,34,35,37)
InChIKeyBYSHECPLTIZBPX-UHFFFAOYSA-N
MW579.71 g/mol
LogP4.84
Rot. Bonds7

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

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine (PubChem CID 58346757) has the molecular formula C31H30FN9S and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
PubChem CID58346757
Molecular FormulaC31H30FN9S
Molecular Weight579.71 g/mol
Exact Mass579.23
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
SMILESFc1cccc(Cn2ncc3cc(Nc4ncnc5sc6c(c45)CCc4nn(CCN5CCNCC5)cc4-6)ccc32)c1
InChIInChI=1S/C31H30FN9S/c32-22-3-1-2-20(14-22)17-41-27-7-4-23(15-21(27)16-36-41)37-30-28-24-5-6-26-25(29(24)42-31(28)35-19-34-30)18-40(38-26)13-12-39-10-8-33-9-11-39/h1-4,7,14-16,18-19,33H,5-6,8-13,17H2,(H,34,35,37)
InChIKeyBYSHECPLTIZBPX-UHFFFAOYSA-N
XLogP4.84
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine (CID 58346757) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine is Fc1cccc(Cn2ncc3cc(Nc4ncnc5sc6c(c45)CCc4nn(CCN5CCNCC5)cc4-6)ccc32)c1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?
The InChIKey is BYSHECPLTIZBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9S/c32-22-3-1-2-20(14-22)17-41-27-7-4-23(15-21(27)16-36-41)37-30-28-24-5-6-26-25(29(24)42-31(28)35-19-34-30)18-40(38-26)13-12-39-10-8-33-9-11-39/h1-4,7,14-16,18-19,33H,5-6,8-13,17H2,(H,34,35,37).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine has a molecular weight of 579.71 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-piperazin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine is sourced from PubChem (CID 58346757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).