1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea

C25H24N4O4 — CID 10252890

IUPAC1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCOc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc(OC)c1
InChIInChI=1S/C25H24N4O4/c1-29-21-12-8-7-11-20(21)22(16-9-5-4-6-10-16)27-23(24(29)30)28-25(31)26-17-13-18(32-2)15-19(14-17)33-3/h4-15,23H,1-3H3,(H2,26,28,31)
InChIKeyXBKMGYLXZQJCAF-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.67
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea

1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (PubChem CID 10252890) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
PubChem CID10252890
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCOc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc(OC)c1
InChIInChI=1S/C25H24N4O4/c1-29-21-12-8-7-11-20(21)22(16-9-5-4-6-10-16)27-23(24(29)30)28-25(31)26-17-13-18(32-2)15-19(14-17)33-3/h4-15,23H,1-3H3,(H2,26,28,31)
InChIKeyXBKMGYLXZQJCAF-UHFFFAOYSA-N
XLogP3.67
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (CID 10252890) is 1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is COc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The InChIKey is XBKMGYLXZQJCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-29-21-12-8-7-11-20(21)22(16-9-5-4-6-10-16)27-23(24(29)30)28-25(31)26-17-13-18(32-2)15-19(14-17)33-3/h4-15,23H,1-3H3,(H2,26,28,31).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea has a molecular weight of 444.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is sourced from PubChem (CID 10252890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).