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

C27H30N6O3 — CID 15281997

IUPAC1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3nccn3C)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C27H30N6O3/c1-17-9-8-10-18(15-17)29-26(36)31-23-25(35)33(16-21(34)27(2,3)4)20-12-7-6-11-19(20)22(30-23)24-28-13-14-32(24)5/h6-15,23H,16H2,1-5H3,(H2,29,31,36)
InChIKeyZBKAHQXTUGZLOF-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.68
Rot. Bonds5

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

1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 15281997) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID15281997
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3nccn3C)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C27H30N6O3/c1-17-9-8-10-18(15-17)29-26(36)31-23-25(35)33(16-21(34)27(2,3)4)20-12-7-6-11-19(20)22(30-23)24-28-13-14-32(24)5/h6-15,23H,16H2,1-5H3,(H2,29,31,36)
InChIKeyZBKAHQXTUGZLOF-UHFFFAOYSA-N
XLogP3.68
TPSA108.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-pyridin-2-yl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 9891461
US11613536, Example 5
CID 134282238
1-[1-(1H-Imidazol-4-ylmethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 9934162
1-[1-(1H-Imidazol-2-ylmethyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10027443
1-(1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-pyrido[2,3-e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 10340882
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide
CID 11642370
N,N-diethyl-2-(5-oxo-2-phenylimidazo[1,2-c]quinazolin-6-yl)acetamide
CID 15136019
2-(5-oxo-2-phenylimidazo[1,2-c]quinazolin-6-yl)-N,N-dipropylacetamide
CID 15136036
1-Benzyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
CID 15293016
1-Ethyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
CID 19066013
1-(7-Oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)-3-(2-phenylethyl)urea
CID 19066029
1-Methyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)urea
CID 19066041

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 15281997) is 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2N=C(c3nccn3C)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.
What is the InChIKey of 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is ZBKAHQXTUGZLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-17-9-8-10-18(15-17)29-26(36)31-23-25(35)33(16-21(34)27(2,3)4)20-12-7-6-11-19(20)22(30-23)24-28-13-14-32(24)5/h6-15,23H,16H2,1-5H3,(H2,29,31,36).
What are the key properties of 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 486.58 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1-methylimidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 15281997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).