N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide

C28H29N5O — CID 42372909

IUPACN-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2)c1ccccc1
InChIInChI=1S/C28H29N5O/c34-28(24-14-8-3-9-15-24)29-20-27-31-30-26-16-17-32(18-19-33(26)27)21-25(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,25H,16-21H2,(H,29,34)
InChIKeyZBAPKZHGFWJAQJ-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.90
Rot. Bonds7

About N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide

N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide (PubChem CID 42372909) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
PubChem CID42372909
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC NameN-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2)c1ccccc1
InChIInChI=1S/C28H29N5O/c34-28(24-14-8-3-9-15-24)29-20-27-31-30-26-16-17-32(18-19-33(26)27)21-25(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,25H,16-21H2,(H,29,34)
InChIKeyZBAPKZHGFWJAQJ-UHFFFAOYSA-N
XLogP3.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 26358650
3-fluoro-N-[[7-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 29087242
N-[2-[7-(2-methylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 42272650
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-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide
CID 29211334
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
methyl 4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)benzoate
CID 17444434
N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 42321021
N-[[7-(2-methylsulfanylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide
CID 42323543
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide
CID 51116724
N-[[7-(naphthalen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 28736129
2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 31015933

Frequently Asked Questions

What is the IUPAC name of N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
The IUPAC name of N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide (CID 42372909) is N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
The canonical SMILES for N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide is O=C(NCc1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2)c1ccccc1.
What is the InChIKey of N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
The InChIKey is ZBAPKZHGFWJAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c34-28(24-14-8-3-9-15-24)29-20-27-31-30-26-16-17-32(18-19-33(26)27)21-25(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,25H,16-21H2,(H,29,34).
What are the key properties of N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide has a molecular weight of 451.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2,2-diphenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide is sourced from PubChem (CID 42372909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).