N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide

C26H25ClFN5O2 — CID 26358298

IUPACN-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide
SMILESO=C(NCCc1nnc2n1CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2)c1ccc(F)cc1
InChIInChI=1S/C26H25ClFN5O2/c27-20-3-1-2-19(16-20)23-9-8-22(35-23)17-32-13-11-25-31-30-24(33(25)15-14-32)10-12-29-26(34)18-4-6-21(28)7-5-18/h1-9,16H,10-15,17H2,(H,29,34)
InChIKeyCRJICTXOIYEFJW-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.36
Rot. Bonds7

About N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide

N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide (PubChem CID 26358298) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide
PubChem CID26358298
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC NameN-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide
SMILESO=C(NCCc1nnc2n1CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2)c1ccc(F)cc1
InChIInChI=1S/C26H25ClFN5O2/c27-20-3-1-2-19(16-20)23-9-8-22(35-23)17-32-13-11-25-31-30-24(33(25)15-14-32)10-12-29-26(34)18-4-6-21(28)7-5-18/h1-9,16H,10-15,17H2,(H,29,34)
InChIKeyCRJICTXOIYEFJW-UHFFFAOYSA-N
XLogP4.36
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide (CID 26358298) is N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide is O=C(NCCc1nnc2n1CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2)c1ccc(F)cc1.
What is the InChIKey of N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide?
The InChIKey is CRJICTXOIYEFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c27-20-3-1-2-19(16-20)23-9-8-22(35-23)17-32-13-11-25-31-30-24(33(25)15-14-32)10-12-29-26(34)18-4-6-21(28)7-5-18/h1-9,16H,10-15,17H2,(H,29,34).
What are the key properties of N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide?
N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide has a molecular weight of 493.97 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[[5-(3-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 26358298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).