3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C24H17BrN4O2 — CID 134461484

IUPAC3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1ncc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C24H17BrN4O2/c25-17-12-10-15(11-13-17)20-14-26-24(31-20)29-22-23(30)27-19-9-5-4-8-18(19)21(28-22)16-6-2-1-3-7-16/h1-14,22H,(H,26,29)(H,27,30)
InChIKeyRQGDLBHLUATNLW-UHFFFAOYSA-N
MW473.33 g/mol
LogP5.33
Rot. Bonds4

About 3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461484) has the molecular formula C24H17BrN4O2 and a molecular weight of 473.33 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461484
Molecular FormulaC24H17BrN4O2
Molecular Weight473.33 g/mol
Exact Mass472.05
IUPAC Name3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1ncc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C24H17BrN4O2/c25-17-12-10-15(11-13-17)20-14-26-24(31-20)29-22-23(30)27-19-9-5-4-8-18(19)21(28-22)16-6-2-1-3-7-16/h1-14,22H,(H,26,29)(H,27,30)
InChIKeyRQGDLBHLUATNLW-UHFFFAOYSA-N
XLogP5.33
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461484) is 3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1ncc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is RQGDLBHLUATNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O2/c25-17-12-10-15(11-13-17)20-14-26-24(31-20)29-22-23(30)27-19-9-5-4-8-18(19)21(28-22)16-6-2-1-3-7-16/h1-14,22H,(H,26,29)(H,27,30).
What are the key properties of 3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 473.33 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).