(3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine

C24H20ClN3O — CID 163000735

IUPAC(3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine
SMILESCc1ccc2c(c1)N=C(c1ccccc1)C[C@@]1(C)ON=C(c3ccc(Cl)cc3)N21
InChIInChI=1S/C24H20ClN3O/c1-16-8-13-22-20(14-16)26-21(17-6-4-3-5-7-17)15-24(2)28(22)23(27-29-24)18-9-11-19(25)12-10-18/h3-14H,15H2,1-2H3/t24-/m1/s1
InChIKeyFWOHMCHMCTWFLX-XMMPIXPASA-N
MW401.90 g/mol
LogP6.09
Rot. Bonds2

About (3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine

(3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine (PubChem CID 163000735) has the molecular formula C24H20ClN3O and a molecular weight of 401.90 g/mol. Its IUPAC name is (3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine.

Molecular Properties

Compound Name(3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine
PubChem CID163000735
Molecular FormulaC24H20ClN3O
Molecular Weight401.90 g/mol
Exact Mass401.13
IUPAC Name(3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine
SMILESCc1ccc2c(c1)N=C(c1ccccc1)C[C@@]1(C)ON=C(c3ccc(Cl)cc3)N21
InChIInChI=1S/C24H20ClN3O/c1-16-8-13-22-20(14-16)26-21(17-6-4-3-5-7-17)15-24(2)28(22)23(27-29-24)18-9-11-19(25)12-10-18/h3-14H,15H2,1-2H3/t24-/m1/s1
InChIKeyFWOHMCHMCTWFLX-XMMPIXPASA-N
XLogP6.09
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine?
The IUPAC name of (3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine (CID 163000735) is (3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine.
What is the SMILES notation for (3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine?
The canonical SMILES for (3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine is Cc1ccc2c(c1)N=C(c1ccccc1)C[C@@]1(C)ON=C(c3ccc(Cl)cc3)N21.
What is the InChIKey of (3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine?
The InChIKey is FWOHMCHMCTWFLX-XMMPIXPASA-N. The full InChI is InChI=1S/C24H20ClN3O/c1-16-8-13-22-20(14-16)26-21(17-6-4-3-5-7-17)15-24(2)28(22)23(27-29-24)18-9-11-19(25)12-10-18/h3-14H,15H2,1-2H3/t24-/m1/s1.
What are the key properties of (3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine?
(3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine has a molecular weight of 401.90 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-(4-chlorophenyl)-3a,8-dimethyl-5-phenyl-4H-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine is sourced from PubChem (CID 163000735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).