N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide

C23H26ClN5O3 — CID 74568145

IUPACN-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
SMILESCOCc1ccc(C(=O)NCc2nnc3n2CCN(CC(Cl)=Cc2ccccc2)CC3)o1
InChIInChI=1S/C23H26ClN5O3/c1-31-16-19-7-8-20(32-19)23(30)25-14-22-27-26-21-9-10-28(11-12-29(21)22)15-18(24)13-17-5-3-2-4-6-17/h2-8,13H,9-12,14-16H2,1H3,(H,25,30)
InChIKeyUWDUGNWOUOBWEW-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.09
Rot. Bonds8

About N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide

N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide (PubChem CID 74568145) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
PubChem CID74568145
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC NameN-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
SMILESCOCc1ccc(C(=O)NCc2nnc3n2CCN(CC(Cl)=Cc2ccccc2)CC3)o1
InChIInChI=1S/C23H26ClN5O3/c1-31-16-19-7-8-20(32-19)23(30)25-14-22-27-26-21-9-10-28(11-12-29(21)22)15-18(24)13-17-5-3-2-4-6-17/h2-8,13H,9-12,14-16H2,1H3,(H,25,30)
InChIKeyUWDUGNWOUOBWEW-UHFFFAOYSA-N
XLogP3.09
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide with MolForge

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Related Compounds

5-(methoxymethyl)-N-[[7-(3-phenylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-2-carboxamide
CID 45205319
N-[[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
CID 30853910
N-[[7-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
CID 26343774
2,5-dimethyl-N-[[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-3-carboxamide
CID 42432031
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-(methoxymethyl)furan-2-carboxamide
CID 78840822
5-(methoxymethyl)-N-[(6S)-3-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]furan-2-carboxamide
CID 97342704
N-[[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 126464392
N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
CID 26350272
N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide
CID 28953787
5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
CID 42481549
5-(methoxymethyl)-N-[(1R)-3-methyl-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]furan-2-carboxamide
CID 26327607
N-[[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenylacetamide
CID 26359119

Frequently Asked Questions

What is the IUPAC name of N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide?
The IUPAC name of N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide (CID 74568145) is N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide.
What is the SMILES notation for N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide?
The canonical SMILES for N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide is COCc1ccc(C(=O)NCc2nnc3n2CCN(CC(Cl)=Cc2ccccc2)CC3)o1.
What is the InChIKey of N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide?
The InChIKey is UWDUGNWOUOBWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-31-16-19-7-8-20(32-19)23(30)25-14-22-27-26-21-9-10-28(11-12-29(21)22)15-18(24)13-17-5-3-2-4-6-17/h2-8,13H,9-12,14-16H2,1H3,(H,25,30).
What are the key properties of N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide?
N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide has a molecular weight of 455.95 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2-chloro-3-phenylprop-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide is sourced from PubChem (CID 74568145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).