(5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone

C25H22BrN5O — CID 57278690

IUPAC(5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CCN(Cc2ncc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C25H22BrN5O/c26-22-13-20(14-27-15-22)25(32)31-11-10-30(17-24-28-8-9-29-24)23-7-6-19(12-21(23)16-31)18-4-2-1-3-5-18/h1-9,12-15H,10-11,16-17H2,(H,28,29)
InChIKeyZOCVQYOFXOYJLA-UHFFFAOYSA-N
MW488.39 g/mol
LogP4.90
Rot. Bonds4

About (5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone

(5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone (PubChem CID 57278690) has the molecular formula C25H22BrN5O and a molecular weight of 488.39 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
PubChem CID57278690
Molecular FormulaC25H22BrN5O
Molecular Weight488.39 g/mol
Exact Mass487.10
IUPAC Name(5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CCN(Cc2ncc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C25H22BrN5O/c26-22-13-20(14-27-15-22)25(32)31-11-10-30(17-24-28-8-9-29-24)23-7-6-19(12-21(23)16-31)18-4-2-1-3-5-18/h1-9,12-15H,10-11,16-17H2,(H,28,29)
InChIKeyZOCVQYOFXOYJLA-UHFFFAOYSA-N
XLogP4.90
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone
CID 18422491
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone
CID 11663961
1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione
CID 18422479
1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone;dihydrochloride
CID 11654651
(5-bromo-3-pyridinyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 62229980
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone
CID 18422605
(2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride
CID 172836510
2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
CID 68667726
naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride
CID 131723530
(5-bromo-3-pyridinyl)-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
CID 63026450
1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride
CID 172700533
2-cyclohexa-1,5-dien-1-yl-1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-methylpropan-1-one
CID 142177383

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone (CID 57278690) is (5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone is O=C(c1cncc(Br)c1)N1CCN(Cc2ncc[nH]2)c2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The InChIKey is ZOCVQYOFXOYJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O/c26-22-13-20(14-27-15-22)25(32)31-11-10-30(17-24-28-8-9-29-24)23-7-6-19(12-21(23)16-31)18-4-2-1-3-5-18/h1-9,12-15H,10-11,16-17H2,(H,28,29).
What are the key properties of (5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
(5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone has a molecular weight of 488.39 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[1-(1H-imidazol-2-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone is sourced from PubChem (CID 57278690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).