(2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine

C33H36N2O — CID 53383665

IUPAC(2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc(N2c3ccccc3CN(Cc3ccccc3)[C@@H](C)[C@H]2Cc2c(C)cccc2C)cc1
InChIInChI=1S/C33H36N2O/c1-24-11-10-12-25(2)31(24)21-33-26(3)34(22-27-13-6-5-7-14-27)23-28-15-8-9-16-32(28)35(33)29-17-19-30(36-4)20-18-29/h5-20,26,33H,21-23H2,1-4H3/t26-,33+/m0/s1
InChIKeyVNDLMEKSOUEENH-OOOSNSGVSA-N
MW476.66 g/mol
LogP7.47
Rot. Bonds6

About (2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine

(2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 53383665) has the molecular formula C33H36N2O and a molecular weight of 476.66 g/mol. Its IUPAC name is (2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID53383665
Molecular FormulaC33H36N2O
Molecular Weight476.66 g/mol
Exact Mass476.28
IUPAC Name(2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc(N2c3ccccc3CN(Cc3ccccc3)[C@@H](C)[C@H]2Cc2c(C)cccc2C)cc1
InChIInChI=1S/C33H36N2O/c1-24-11-10-12-25(2)31(24)21-33-26(3)34(22-27-13-6-5-7-14-27)23-28-15-8-9-16-32(28)35(33)29-17-19-30(36-4)20-18-29/h5-20,26,33H,21-23H2,1-4H3/t26-,33+/m0/s1
InChIKeyVNDLMEKSOUEENH-OOOSNSGVSA-N
XLogP7.47
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 53383665) is (2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine is COc1ccc(N2c3ccccc3CN(Cc3ccccc3)[C@@H](C)[C@H]2Cc2c(C)cccc2C)cc1.
What is the InChIKey of (2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is VNDLMEKSOUEENH-OOOSNSGVSA-N. The full InChI is InChI=1S/C33H36N2O/c1-24-11-10-12-25(2)31(24)21-33-26(3)34(22-27-13-6-5-7-14-27)23-28-15-8-9-16-32(28)35(33)29-17-19-30(36-4)20-18-29/h5-20,26,33H,21-23H2,1-4H3/t26-,33+/m0/s1.
What are the key properties of (2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
(2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 476.66 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-benzyl-2-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 53383665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).