1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C29H27N5O3 — CID 10815039

IUPAC1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H27N5O3/c1-29(2,3)24(35)18-34-23-15-8-7-14-22(23)25(20-11-5-4-6-12-20)32-26(27(34)36)33-28(37)31-21-13-9-10-19(16-21)17-30/h4-16,26H,18H2,1-3H3,(H2,31,33,37)
InChIKeyRHZVVYWSSBHZQF-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.51
Rot. Bonds5

About 1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 10815039) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID10815039
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H27N5O3/c1-29(2,3)24(35)18-34-23-15-8-7-14-22(23)25(20-11-5-4-6-12-20)32-26(27(34)36)33-28(37)31-21-13-9-10-19(16-21)17-30/h4-16,26H,18H2,1-3H3,(H2,31,33,37)
InChIKeyRHZVVYWSSBHZQF-UHFFFAOYSA-N
XLogP4.51
TPSA114.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 10815039) is 1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is RHZVVYWSSBHZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-29(2,3)24(35)18-34-23-15-8-7-14-22(23)25(20-11-5-4-6-12-20)32-26(27(34)36)33-28(37)31-21-13-9-10-19(16-21)17-30/h4-16,26H,18H2,1-3H3,(H2,31,33,37).
What are the key properties of 1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 493.57 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 10815039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).