4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine

C25H28N2O2 — CID 175944059

IUPAC4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1cc2c(cc1OCc1ccccc1)NCC(C)N(Cc1ccccc1)C2
InChIInChI=1S/C25H28N2O2/c1-19-15-26-23-14-25(29-18-21-11-7-4-8-12-21)24(28-2)13-22(23)17-27(19)16-20-9-5-3-6-10-20/h3-14,19,26H,15-18H2,1-2H3
InChIKeySRWGWZVTQAXLIN-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.09
Rot. Bonds6

About 4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine

4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 175944059) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID175944059
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCOc1cc2c(cc1OCc1ccccc1)NCC(C)N(Cc1ccccc1)C2
InChIInChI=1S/C25H28N2O2/c1-19-15-26-23-14-25(29-18-21-11-7-4-8-12-21)24(28-2)13-22(23)17-27(19)16-20-9-5-3-6-10-20/h3-14,19,26H,15-18H2,1-2H3
InChIKeySRWGWZVTQAXLIN-UHFFFAOYSA-N
XLogP5.09
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3R)-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroquinolin-3-ol
CID 102281148
(3S)-4-benzyl-8-methoxy-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
CID 10017542
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
2-benzyl-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 70688134
2-[(3,5-difluorophenyl)methyl]-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 91109625
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814980
5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 100981956
(12aS)-8-methoxy-9-phenylmethoxy-4a,11,12,12a,13,13a-hexahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 163854733
6-methoxy-7-phenylmethoxy-1-(2-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4026358
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15296734
(2R)-2-(3-methoxy-4-phenylmethoxyphenyl)piperazine;hydrochloride
CID 171194691
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 175944059) is 4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine is COc1cc2c(cc1OCc1ccccc1)NCC(C)N(Cc1ccccc1)C2.
What is the InChIKey of 4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is SRWGWZVTQAXLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-19-15-26-23-14-25(29-18-21-11-7-4-8-12-21)24(28-2)13-22(23)17-27(19)16-20-9-5-3-6-10-20/h3-14,19,26H,15-18H2,1-2H3.
What are the key properties of 4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine?
4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 388.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 175944059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).