3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C28H26N6O3 — CID 134461447

IUPAC3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1cc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)ccc1N1CCOCC1
InChIInChI=1S/C28H26N6O3/c1-18-17-20(11-12-23(18)34-13-15-36-16-14-34)27-32-33-28(37-27)31-25-26(35)29-22-10-6-5-9-21(22)24(30-25)19-7-3-2-4-8-19/h2-12,17,25H,13-16H2,1H3,(H,29,35)(H,31,33)
InChIKeyRMBOYLAKBHZXTE-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.11
Rot. Bonds5

About 3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461447) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461447
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1cc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)ccc1N1CCOCC1
InChIInChI=1S/C28H26N6O3/c1-18-17-20(11-12-23(18)34-13-15-36-16-14-34)27-32-33-28(37-27)31-25-26(35)29-22-10-6-5-9-21(22)24(30-25)19-7-3-2-4-8-19/h2-12,17,25H,13-16H2,1H3,(H,29,35)(H,31,33)
InChIKeyRMBOYLAKBHZXTE-UHFFFAOYSA-N
XLogP4.11
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461447) is 3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1cc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)ccc1N1CCOCC1.
What is the InChIKey of 3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is RMBOYLAKBHZXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-18-17-20(11-12-23(18)34-13-15-36-16-14-34)27-32-33-28(37-27)31-25-26(35)29-22-10-6-5-9-21(22)24(30-25)19-7-3-2-4-8-19/h2-12,17,25H,13-16H2,1H3,(H,29,35)(H,31,33).
What are the key properties of 3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 494.56 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-methyl-4-morpholin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).