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

C37H36N2O — CID 53383662

IUPAC(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc(N2c3ccccc3CN(Cc3ccccc3)[C@@H](C)[C@H]2Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C37H36N2O/c1-28-37(25-29-17-19-32(20-18-29)31-13-7-4-8-14-31)39(34-21-23-35(40-2)24-22-34)36-16-10-9-15-33(36)27-38(28)26-30-11-5-3-6-12-30/h3-24,28,37H,25-27H2,1-2H3/t28-,37+/m0/s1
InChIKeyRODVYEFULQJVLM-VWLRAHFJSA-N
MW524.71 g/mol
LogP8.52
Rot. Bonds7

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

(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 53383662) has the molecular formula C37H36N2O and a molecular weight of 524.71 g/mol. Its IUPAC name is (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID53383662
Molecular FormulaC37H36N2O
Molecular Weight524.71 g/mol
Exact Mass524.28
IUPAC Name(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCOc1ccc(N2c3ccccc3CN(Cc3ccccc3)[C@@H](C)[C@H]2Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C37H36N2O/c1-28-37(25-29-17-19-32(20-18-29)31-13-7-4-8-14-31)39(34-21-23-35(40-2)24-22-34)36-16-10-9-15-33(36)27-38(28)26-30-11-5-3-6-12-30/h3-24,28,37H,25-27H2,1-2H3/t28-,37+/m0/s1
InChIKeyRODVYEFULQJVLM-VWLRAHFJSA-N
XLogP8.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 58.52
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-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine (CID 53383662) is (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine is COc1ccc(N2c3ccccc3CN(Cc3ccccc3)[C@@H](C)[C@H]2Cc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is RODVYEFULQJVLM-VWLRAHFJSA-N. The full InChI is InChI=1S/C37H36N2O/c1-28-37(25-29-17-19-32(20-18-29)31-13-7-4-8-14-31)39(34-21-23-35(40-2)24-22-34)36-16-10-9-15-33(36)27-38(28)26-30-11-5-3-6-12-30/h3-24,28,37H,25-27H2,1-2H3/t28-,37+/m0/s1.
What are the key properties of (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine?
(2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 524.71 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-benzyl-1-(4-methoxyphenyl)-3-methyl-2-[(4-phenylphenyl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 53383662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).