1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

C26H21N3O2 — CID 4053467

IUPAC1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCc1oc(-c2ccccc2)nc1CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H21N3O2/c1-18-22(28-26(31-18)20-12-6-3-7-13-20)17-29-23-15-9-8-14-21(23)25(27-16-24(29)30)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3
InChIKeyCLBJTMLZXUDMPQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.03
Rot. Bonds4

About 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 4053467) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID4053467
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCc1oc(-c2ccccc2)nc1CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H21N3O2/c1-18-22(28-26(31-18)20-12-6-3-7-13-20)17-29-23-15-9-8-14-21(23)25(27-16-24(29)30)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3
InChIKeyCLBJTMLZXUDMPQ-UHFFFAOYSA-N
XLogP5.03
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 4053467) is 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is Cc1oc(-c2ccccc2)nc1CN1C(=O)CN=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is CLBJTMLZXUDMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-18-22(28-26(31-18)20-12-6-3-7-13-20)17-29-23-15-9-8-14-21(23)25(27-16-24(29)30)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3.
What are the key properties of 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 407.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 4053467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).