N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C23H22F2N6 — CID 46864433

IUPACN-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCc1nccn1-c1ccc(Nc2nc3n(n2)CCCCC3c2ccc(F)cc2)cc1F
InChIInChI=1S/C23H22F2N6/c1-15-26-11-13-30(15)21-10-9-18(14-20(21)25)27-23-28-22-19(4-2-3-12-31(22)29-23)16-5-7-17(24)8-6-16/h5-11,13-14,19H,2-4,12H2,1H3,(H,27,29)
InChIKeyICEJBMCVNSPLMV-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.11
Rot. Bonds4

About N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 46864433) has the molecular formula C23H22F2N6 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID46864433
Molecular FormulaC23H22F2N6
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC NameN-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCc1nccn1-c1ccc(Nc2nc3n(n2)CCCCC3c2ccc(F)cc2)cc1F
InChIInChI=1S/C23H22F2N6/c1-15-26-11-13-30(15)21-10-9-18(14-20(21)25)27-23-28-22-19(4-2-3-12-31(22)29-23)16-5-7-17(24)8-6-16/h5-11,13-14,19H,2-4,12H2,1H3,(H,27,29)
InChIKeyICEJBMCVNSPLMV-UHFFFAOYSA-N
XLogP5.11
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 46864433) is N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Cc1nccn1-c1ccc(Nc2nc3n(n2)CCCCC3c2ccc(F)cc2)cc1F.
What is the InChIKey of N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is ICEJBMCVNSPLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6/c1-15-26-11-13-30(15)21-10-9-18(14-20(21)25)27-23-28-22-19(4-2-3-12-31(22)29-23)16-5-7-17(24)8-6-16/h5-11,13-14,19H,2-4,12H2,1H3,(H,27,29).
What are the key properties of N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 420.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 46864433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).