1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine

C34H39FN8 — CID 44608436

IUPAC1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1cc(F)ccc1-c1nnc(-n2nc(Nc3ccc4c(c3)CCC(N3CCCC3)CC4)nc2N)c2c1C1CCC2CC1
InChIInChI=1S/C34H39FN8/c1-20-18-25(35)11-15-28(20)31-29-22-4-6-23(7-5-22)30(29)32(40-39-31)43-33(36)38-34(41-43)37-26-12-8-21-9-13-27(14-10-24(21)19-26)42-16-2-3-17-42/h8,11-12,15,18-19,22-23,27H,2-7,9-10,13-14,16-17H2,1H3,(H3,36,37,38,41)
InChIKeyCQDYKKPPXOUCNR-UHFFFAOYSA-N
MW578.74 g/mol
LogP6.60
Rot. Bonds5

About 1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine

1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 44608436) has the molecular formula C34H39FN8 and a molecular weight of 578.74 g/mol. Its IUPAC name is 1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine
PubChem CID44608436
Molecular FormulaC34H39FN8
Molecular Weight578.74 g/mol
Exact Mass578.33
IUPAC Name1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine
SMILESCc1cc(F)ccc1-c1nnc(-n2nc(Nc3ccc4c(c3)CCC(N3CCCC3)CC4)nc2N)c2c1C1CCC2CC1
InChIInChI=1S/C34H39FN8/c1-20-18-25(35)11-15-28(20)31-29-22-4-6-23(7-5-22)30(29)32(40-39-31)43-33(36)38-34(41-43)37-26-12-8-21-9-13-27(14-10-24(21)19-26)42-16-2-3-17-42/h8,11-12,15,18-19,22-23,27H,2-7,9-10,13-14,16-17H2,1H3,(H3,36,37,38,41)
InChIKeyCQDYKKPPXOUCNR-UHFFFAOYSA-N
XLogP6.60
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine (CID 44608436) is 1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine is Cc1cc(F)ccc1-c1nnc(-n2nc(Nc3ccc4c(c3)CCC(N3CCCC3)CC4)nc2N)c2c1C1CCC2CC1.
What is the InChIKey of 1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is CQDYKKPPXOUCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN8/c1-20-18-25(35)11-15-28(20)31-29-22-4-6-23(7-5-22)30(29)32(40-39-31)43-33(36)38-34(41-43)37-26-12-8-21-9-13-27(14-10-24(21)19-26)42-16-2-3-17-42/h8,11-12,15,18-19,22-23,27H,2-7,9-10,13-14,16-17H2,1H3,(H3,36,37,38,41).
What are the key properties of 1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine?
1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 578.74 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluoro-2-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-3-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 44608436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).