(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine

C22H20N2O — CID 754108

IUPAC(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
SMILESCOc1ccc(C2=Nc3ccccc3N[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C22H20N2O/c1-25-18-13-11-17(12-14-18)22-15-21(16-7-3-2-4-8-16)23-19-9-5-6-10-20(19)24-22/h2-14,21,23H,15H2,1H3/t21-/m0/s1
InChIKeyDXOPUEXBBRFWKJ-NRFANRHFSA-N
MW328.42 g/mol
LogP5.37
Rot. Bonds3

About (2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine

(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine (PubChem CID 754108) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is (2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
PubChem CID754108
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
SMILESCOc1ccc(C2=Nc3ccccc3N[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C22H20N2O/c1-25-18-13-11-17(12-14-18)22-15-21(16-7-3-2-4-8-16)23-19-9-5-6-10-20(19)24-22/h2-14,21,23H,15H2,1H3/t21-/m0/s1
InChIKeyDXOPUEXBBRFWKJ-NRFANRHFSA-N
XLogP5.37
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 1358978
2-(4-iodophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 71428341
4-(3-methoxyphenyl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4909989
2-(4-ethoxy-3-methoxyphenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 50888294
2-phenyl-4-thiophen-2-yl-2,3-dihydro-1H-1,5-benzodiazepine
CID 13085167
5-methyl-3-[4-[2-(4-methylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenyl]-1,3,4-oxadiazol-2-one
CID 11553328
(2S)-2-phenyl-4-(2-phenylethenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 1207309
2-phenyl-4-[(Z)-2-phenylethenyl]-2,3-dihydro-1H-1,5-benzodiazepine
CID 21231586
2-phenyl-4-[(E)-2-phenylethenyl]-2,3-dihydro-1H-1,5-benzodiazepine
CID 5340070
4-chloro-2-(4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-yl)-3H-1,5-benzodiazepine
CID 139216661
4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 16740807
2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 10107074

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of (2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine (CID 754108) is (2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for (2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for (2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine is COc1ccc(C2=Nc3ccccc3N[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of (2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
The InChIKey is DXOPUEXBBRFWKJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20N2O/c1-25-18-13-11-17(12-14-18)22-15-21(16-7-3-2-4-8-16)23-19-9-5-6-10-20(19)24-22/h2-14,21,23H,15H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine?
(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine has a molecular weight of 328.42 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 754108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).