3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine

C25H22ClN3O — CID 14913498

IUPAC3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
SMILESCN1CCN2C(c3ccc(Cl)cc3)=NOC2(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C25H22ClN3O/c1-28-16-17-29-24(20-12-14-22(26)15-13-20)27-30-25(29,21-10-6-3-7-11-21)18-23(28)19-8-4-2-5-9-19/h2-15,18H,16-17H2,1H3
InChIKeyJCRRXZROMHXRQP-UHFFFAOYSA-N
MW415.92 g/mol
LogP5.17
Rot. Bonds3

About 3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine

3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine (PubChem CID 14913498) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
PubChem CID14913498
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC Name3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
SMILESCN1CCN2C(c3ccc(Cl)cc3)=NOC2(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C25H22ClN3O/c1-28-16-17-29-24(20-12-14-22(26)15-13-20)27-30-25(29,21-10-6-3-7-11-21)18-23(28)19-8-4-2-5-9-19/h2-15,18H,16-17H2,1H3
InChIKeyJCRRXZROMHXRQP-UHFFFAOYSA-N
XLogP5.17
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Chlorophenyl)-4,5-diphenyl-4,5-dihydro-1,2,4-oxadiazole
CID 12674730
(3,5-Bis(4-chlorophenyl)-4-phenyl-4,5-dihydro-1,2,4-oxadiazole)
CID 71816441
7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5H,6H,7H,9aH-[1,4]diazepino[1,7-d][1,2,4]oxadiazole
CID 14913496
5-(4-chlorophenyl)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2,5-dihydro-1,2-oxazole
CID 57314323
5-Benzyl-4-butyl-3-(3-chlorophenyl)-5-methyl-1,2,4-oxadiazole
CID 71554330
(5R)-4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole
CID 1713881
(5S)-4-tert-butyl-5-(4-chlorophenyl)-3-phenyl-5H-1,2,4-oxadiazole
CID 1713882
4-Tert-butyl-5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1,2,4-oxadiazole
CID 4694351
3-(2,4-Dichlorophenyl)-4-ethyl-5-methyl-5-phenyl-1,2,4-oxadiazole
CID 21824837
3-(2,4-Dichlorophenyl)-5-methyl-4,5-diphenyl-1,2,4-oxadiazole
CID 21824838
4-[2-[3,5-bis(4-chlorophenyl)-5H-1,2,4-oxadiazol-4-yl]ethyl]-3,5-bis(4-chlorophenyl)-5H-1,2,4-oxadiazole
CID 72197782
3-(4-Chlorophenyl)-4-[2-[3-(4-chlorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-4-yl]ethyl]-5-methyl-5-phenyl-1,2,4-oxadiazole
CID 72197960

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The IUPAC name of 3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine (CID 14913498) is 3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine.
What is the SMILES notation for 3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The canonical SMILES for 3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine is CN1CCN2C(c3ccc(Cl)cc3)=NOC2(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The InChIKey is JCRRXZROMHXRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O/c1-28-16-17-29-24(20-12-14-22(26)15-13-20)27-30-25(29,21-10-6-3-7-11-21)18-23(28)19-8-4-2-5-9-19/h2-15,18H,16-17H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine has a molecular weight of 415.92 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine is sourced from PubChem (CID 14913498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).