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

C26H28N6O3 — CID 135837528

IUPAC1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1H-imidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ncc[nH]3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C26H28N6O3/c1-16-8-7-9-17(14-16)29-25(35)31-23-24(34)32(15-20(33)26(2,3)4)19-11-6-5-10-18(19)21(30-23)22-27-12-13-28-22/h5-14,23H,15H2,1-4H3,(H,27,28)(H2,29,31,35)
InChIKeyDTHSYMUBBFRCQB-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.67
Rot. Bonds5

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

1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1H-imidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 135837528) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1H-imidazol-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-(1H-imidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID135837528
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1H-imidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ncc[nH]3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C26H28N6O3/c1-16-8-7-9-17(14-16)29-25(35)31-23-24(34)32(15-20(33)26(2,3)4)19-11-6-5-10-18(19)21(30-23)22-27-12-13-28-22/h5-14,23H,15H2,1-4H3,(H,27,28)(H2,29,31,35)
InChIKeyDTHSYMUBBFRCQB-UHFFFAOYSA-N
XLogP3.67
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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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
2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-(3-imidazol-1-ylphenyl)acetamide
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CID 23626557
5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626558
N-cyano-4-[2-(1H-imidazol-5-yl)acetyl]-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
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1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-2-carboxamide
CID 44589485
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CID 44589487
(S)-2-(4-methylpiperazin-1-yl)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)acetamide
CID 44589488

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1H-imidazol-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-(1H-imidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 135837528) is 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1H-imidazol-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-(1H-imidazol-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-(1H-imidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2N=C(c3ncc[nH]3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.
What is the InChIKey of 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1H-imidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is DTHSYMUBBFRCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-16-8-7-9-17(14-16)29-25(35)31-23-24(34)32(15-20(33)26(2,3)4)19-11-6-5-10-18(19)21(30-23)22-27-12-13-28-22/h5-14,23H,15H2,1-4H3,(H,27,28)(H2,29,31,35).
What are the key properties of 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1H-imidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1H-imidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 472.55 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethyl-2-oxobutyl)-5-(1H-imidazol-2-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 135837528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).