1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea

C25H22N8O2 — CID 57002552

IUPAC1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea
SMILESCCN1C(=O)C(NC(=O)Nc2cccc(-c3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H22N8O2/c1-2-33-20-14-7-6-13-19(20)21(16-9-4-3-5-10-16)27-23(24(33)34)28-25(35)26-18-12-8-11-17(15-18)22-29-31-32-30-22/h3-15,23H,2H2,1H3,(H2,26,28,35)(H,29,30,31,32)
InChIKeyZGFOIAHZVAAVJI-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.22
Rot. Bonds5

About 1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea

1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 57002552) has the molecular formula C25H22N8O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID57002552
Molecular FormulaC25H22N8O2
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea
SMILESCCN1C(=O)C(NC(=O)Nc2cccc(-c3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H22N8O2/c1-2-33-20-14-7-6-13-19(20)21(16-9-4-3-5-10-16)27-23(24(33)34)28-25(35)26-18-12-8-11-17(15-18)22-29-31-32-30-22/h3-15,23H,2H2,1H3,(H2,26,28,35)(H,29,30,31,32)
InChIKeyZGFOIAHZVAAVJI-UHFFFAOYSA-N
XLogP3.22
TPSA128.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea with MolForge

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Related Compounds

1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
CID 10411553
1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15637171
3-[[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 67082321
3-[[(3R)-1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 67082340
1-[3-(2-methyltetrazol-5-yl)phenyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 67881714
3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 10602649
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
CID 10075297
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
1-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
CID 23277483
1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
CID 98155019
1-[1-(3-ethyl-2-oxopentan-3-yl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 54304568
N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide
CID 54102917

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea (CID 57002552) is 1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea is CCN1C(=O)C(NC(=O)Nc2cccc(-c3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is ZGFOIAHZVAAVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O2/c1-2-33-20-14-7-6-13-19(20)21(16-9-4-3-5-10-16)27-23(24(33)34)28-25(35)26-18-12-8-11-17(15-18)22-29-31-32-30-22/h3-15,23H,2H2,1H3,(H2,26,28,35)(H,29,30,31,32).
What are the key properties of 1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 466.51 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 57002552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).