2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine

C25H27ClFN7O — CID 58110141

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine
SMILESCOc1cc(Nc2nc3n(n2)CCC(N(C)C)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C25H27ClFN7O/c1-32(2)19-10-11-34-24(20(13-19)16-4-6-17(27)7-5-16)30-25(31-34)29-18-8-9-21(22(12-18)35-3)33-14-23(26)28-15-33/h4-9,12,14-15,19-20H,10-11,13H2,1-3H3,(H,29,31)
InChIKeyMGHRMDCRSZRYRT-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.86
Rot. Bonds6

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine (PubChem CID 58110141) has the molecular formula C25H27ClFN7O and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine
PubChem CID58110141
Molecular FormulaC25H27ClFN7O
Molecular Weight495.99 g/mol
Exact Mass495.19
IUPAC Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine
SMILESCOc1cc(Nc2nc3n(n2)CCC(N(C)C)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C25H27ClFN7O/c1-32(2)19-10-11-34-24(20(13-19)16-4-6-17(27)7-5-16)30-25(31-34)29-18-8-9-21(22(12-18)35-3)33-14-23(26)28-15-33/h4-9,12,14-15,19-20H,10-11,13H2,1-3H3,(H,29,31)
InChIKeyMGHRMDCRSZRYRT-UHFFFAOYSA-N
XLogP4.86
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine?
The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine (CID 58110141) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine.
What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine?
The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine is COc1cc(Nc2nc3n(n2)CCC(N(C)C)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine?
The InChIKey is MGHRMDCRSZRYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7O/c1-32(2)19-10-11-34-24(20(13-19)16-4-6-17(27)7-5-16)30-25(31-34)29-18-8-9-21(22(12-18)35-3)33-14-23(26)28-15-33/h4-9,12,14-15,19-20H,10-11,13H2,1-3H3,(H,29,31).
What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine?
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine has a molecular weight of 495.99 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine is sourced from PubChem (CID 58110141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).