1,5-dibenzyl-1,3-diazepine-2-carboxylic acid

C20H18N2O2 — CID 70103754

IUPAC1,5-dibenzyl-1,3-diazepine-2-carboxylic acid
SMILESO=C(O)C1=NC=C(Cc2ccccc2)C=CN1Cc1ccccc1
InChIInChI=1S/C20H18N2O2/c23-20(24)19-21-14-18(13-16-7-3-1-4-8-16)11-12-22(19)15-17-9-5-2-6-10-17/h1-12,14H,13,15H2,(H,23,24)
InChIKeyQCMBFAFKKBNTNR-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.63
Rot. Bonds5

About 1,5-dibenzyl-1,3-diazepine-2-carboxylic acid

1,5-dibenzyl-1,3-diazepine-2-carboxylic acid (PubChem CID 70103754) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1,5-dibenzyl-1,3-diazepine-2-carboxylic acid.

Molecular Properties

Compound Name1,5-dibenzyl-1,3-diazepine-2-carboxylic acid
PubChem CID70103754
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name1,5-dibenzyl-1,3-diazepine-2-carboxylic acid
SMILESO=C(O)C1=NC=C(Cc2ccccc2)C=CN1Cc1ccccc1
InChIInChI=1S/C20H18N2O2/c23-20(24)19-21-14-18(13-16-7-3-1-4-8-16)11-12-22(19)15-17-9-5-2-6-10-17/h1-12,14H,13,15H2,(H,23,24)
InChIKeyQCMBFAFKKBNTNR-UHFFFAOYSA-N
XLogP3.63
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 123537929
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CID 145612591
2-(6-Oxo-2-phenylpyrimidin-1-yl)acetic acid
CID 10728150
2-[2-Oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid
CID 23089162
2-[Benzyl(2-phenylethyl)amino]acetic acid
CID 40424282
Tert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate
CID 57305718
1-Benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate
CID 58307868
1-Benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid
CID 58307869
2-[4-(1H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]acetic acid
CID 69616545
2-[1-[3-(Diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate
CID 88611559
2-[1-(Carboxymethyl)-3-[(4-propan-2-ylphenyl)methyl]imidazole-1,3-diium-1-yl]acetic acid
CID 89987524
2-(4-methylphenyl)imino-2-(4-methyl-N-propylanilino)acetic acid
CID 118098171

Frequently Asked Questions

What is the IUPAC name of 1,5-dibenzyl-1,3-diazepine-2-carboxylic acid?
The IUPAC name of 1,5-dibenzyl-1,3-diazepine-2-carboxylic acid (CID 70103754) is 1,5-dibenzyl-1,3-diazepine-2-carboxylic acid.
What is the SMILES notation for 1,5-dibenzyl-1,3-diazepine-2-carboxylic acid?
The canonical SMILES for 1,5-dibenzyl-1,3-diazepine-2-carboxylic acid is O=C(O)C1=NC=C(Cc2ccccc2)C=CN1Cc1ccccc1.
What is the InChIKey of 1,5-dibenzyl-1,3-diazepine-2-carboxylic acid?
The InChIKey is QCMBFAFKKBNTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-20(24)19-21-14-18(13-16-7-3-1-4-8-16)11-12-22(19)15-17-9-5-2-6-10-17/h1-12,14H,13,15H2,(H,23,24).
What are the key properties of 1,5-dibenzyl-1,3-diazepine-2-carboxylic acid?
1,5-dibenzyl-1,3-diazepine-2-carboxylic acid has a molecular weight of 318.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibenzyl-1,3-diazepine-2-carboxylic acid is sourced from PubChem (CID 70103754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).