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

C27H24N6O2 — CID 10027443

IUPAC1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(Cc3ncc[nH]3)C2=O)c1
InChIInChI=1S/C27H24N6O2/c1-18-8-7-11-20(16-18)30-27(35)32-25-26(34)33(17-23-28-14-15-29-23)22-13-6-5-12-21(22)24(31-25)19-9-3-2-4-10-19/h2-16,25H,17H2,1H3,(H,28,29)(H2,30,32,35)
InChIKeyMDZMEVFYQVYKPS-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.25
Rot. Bonds5

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

1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 10027443) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID10027443
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(Cc3ncc[nH]3)C2=O)c1
InChIInChI=1S/C27H24N6O2/c1-18-8-7-11-20(16-18)30-27(35)32-25-26(34)33(17-23-28-14-15-29-23)22-13-6-5-12-21(22)24(31-25)19-9-3-2-4-10-19/h2-16,25H,17H2,1H3,(H,28,29)(H2,30,32,35)
InChIKeyMDZMEVFYQVYKPS-UHFFFAOYSA-N
XLogP4.25
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 10027443) is 1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(Cc3ncc[nH]3)C2=O)c1.
What is the InChIKey of 1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is MDZMEVFYQVYKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-18-8-7-11-20(16-18)30-27(35)32-25-26(34)33(17-23-28-14-15-29-23)22-13-6-5-12-21(22)24(31-25)19-9-3-2-4-10-19/h2-16,25H,17H2,1H3,(H,28,29)(H2,30,32,35).
What are the key properties of 1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 464.53 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-imidazol-2-ylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 10027443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).