3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine

C30H33FN8 — CID 25124414

IUPAC3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CC[C@H]4CCCC[C@@H]4C3)c(F)c2)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C30H33FN8/c31-25-17-23(12-13-26(25)38-15-14-19-6-1-2-8-22(19)18-38)33-30-34-29(32)39(37-30)27-16-21-10-5-9-20-7-3-4-11-24(20)28(21)36-35-27/h3-4,7,11-13,16-17,19,22H,1-2,5-6,8-10,14-15,18H2,(H3,32,33,34,37)/t19-,22-/m1/s1
InChIKeyOLXGIKSSUSFDJS-DENIHFKCSA-N
MW524.65 g/mol
LogP5.69
Rot. Bonds4

About 3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 25124414) has the molecular formula C30H33FN8 and a molecular weight of 524.65 g/mol. Its IUPAC name is 3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
PubChem CID25124414
Molecular FormulaC30H33FN8
Molecular Weight524.65 g/mol
Exact Mass524.28
IUPAC Name3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CC[C@H]4CCCC[C@@H]4C3)c(F)c2)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C30H33FN8/c31-25-17-23(12-13-26(25)38-15-14-19-6-1-2-8-22(19)18-38)33-30-34-29(32)39(37-30)27-16-21-10-5-9-20-7-3-4-11-24(20)28(21)36-35-27/h3-4,7,11-13,16-17,19,22H,1-2,5-6,8-10,14-15,18H2,(H3,32,33,34,37)/t19-,22-/m1/s1
InChIKeyOLXGIKSSUSFDJS-DENIHFKCSA-N
XLogP5.69
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine (CID 25124414) is 3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CC[C@H]4CCCC[C@@H]4C3)c(F)c2)nn1-c1cc2c(nn1)-c1ccccc1CCC2.
What is the InChIKey of 3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is OLXGIKSSUSFDJS-DENIHFKCSA-N. The full InChI is InChI=1S/C30H33FN8/c31-25-17-23(12-13-26(25)38-15-14-19-6-1-2-8-22(19)18-38)33-30-34-29(32)39(37-30)27-16-21-10-5-9-20-7-3-4-11-24(20)28(21)36-35-27/h3-4,7,11-13,16-17,19,22H,1-2,5-6,8-10,14-15,18H2,(H3,32,33,34,37)/t19-,22-/m1/s1.
What are the key properties of 3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?
3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 524.65 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-fluorophenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 25124414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).