1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C23H26N4O3 — CID 70124626

IUPAC1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCCC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(C)c2cccc(C)c21
InChIInChI=1S/C23H26N4O3/c1-5-18(28)13-27-20-15(3)9-7-11-19(20)16(4)24-21(22(27)29)26-23(30)25-17-10-6-8-14(2)12-17/h6-12,21H,5,13H2,1-4H3,(H2,25,26,30)/t21-/m0/s1
InChIKeyKSQLCYGNKYYLRB-NRFANRHFSA-N
MW406.49 g/mol
LogP3.59
Rot. Bonds5

About 1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 70124626) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID70124626
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCCC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(C)c2cccc(C)c21
InChIInChI=1S/C23H26N4O3/c1-5-18(28)13-27-20-15(3)9-7-11-19(20)16(4)24-21(22(27)29)26-23(30)25-17-10-6-8-14(2)12-17/h6-12,21H,5,13H2,1-4H3,(H2,25,26,30)/t21-/m0/s1
InChIKeyKSQLCYGNKYYLRB-NRFANRHFSA-N
XLogP3.59
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10624390
2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 15469008
1-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 54425846
1-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10743149
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(hydroxymethyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15468989
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 70124770
[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate
CID 10721587
2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67688024
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methyl-2-pyridinyl)urea
CID 70124616
1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15637171
1-(3-methylphenyl)-3-[(3R)-1-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 54459023
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
CID 10075297

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 70124626) is 1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is CCC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(C)c2cccc(C)c21.
What is the InChIKey of 1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is KSQLCYGNKYYLRB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-5-18(28)13-27-20-15(3)9-7-11-19(20)16(4)24-21(22(27)29)26-23(30)25-17-10-6-8-14(2)12-17/h6-12,21H,5,13H2,1-4H3,(H2,25,26,30)/t21-/m0/s1.
What are the key properties of 1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 406.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 70124626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).