N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-imidazol-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

C30H24FN9S — CID 58346450

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-imidazol-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(CCn5ccnc5)cc4-6)ccc32)c1
InChIInChI=1S/C30H24FN9S/c31-21-3-1-2-19(12-21)15-40-26-7-4-22(13-20(26)14-35-40)36-29-27-23-5-6-25-24(28(23)41-30(27)34-17-33-29)16-39(37-25)11-10-38-9-8-32-18-38/h1-4,7-9,12-14,16-18H,5-6,10-11,15H2,(H,33,34,36)
InChIKeyGJKRRWIVTOUOBT-UHFFFAOYSA-N
MW561.65 g/mol
LogP5.83
Rot. Bonds7

About N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-imidazol-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-imidazol-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 58346450) has the molecular formula C30H24FN9S and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-imidazol-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-imidazol-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 CID58346450
Molecular FormulaC30H24FN9S
Molecular Weight561.65 g/mol
Exact Mass561.19
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-imidazol-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(CCn5ccnc5)cc4-6)ccc32)c1
InChIInChI=1S/C30H24FN9S/c31-21-3-1-2-19(12-21)15-40-26-7-4-22(13-20(26)14-35-40)36-29-27-23-5-6-25-24(28(23)41-30(27)34-17-33-29)16-39(37-25)11-10-38-9-8-32-18-38/h1-4,7-9,12-14,16-18H,5-6,10-11,15H2,(H,33,34,36)
InChIKeyGJKRRWIVTOUOBT-UHFFFAOYSA-N
XLogP5.83
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-imidazol-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-imidazol-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-imidazol-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 58346450) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-imidazol-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-imidazol-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-imidazol-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(CCn5ccnc5)cc4-6)ccc32)c1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-imidazol-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 GJKRRWIVTOUOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN9S/c31-21-3-1-2-19(12-21)15-40-26-7-4-22(13-20(26)14-35-40)36-29-27-23-5-6-25-24(28(23)41-30(27)34-17-33-29)16-39(37-25)11-10-38-9-8-32-18-38/h1-4,7-9,12-14,16-18H,5-6,10-11,15H2,(H,33,34,36).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-(2-imidazol-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-imidazol-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 561.65 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 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-imidazol-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 58346450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).