1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone

C27H26N4O2 — CID 10812928

IUPAC1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone
SMILESO=C(Cc1ccccc1Oc1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccccc2C1
InChIInChI=1S/C27H26N4O2/c32-27(16-21-8-5-7-13-26(21)33-24-10-2-1-3-11-24)31-15-14-30(19-23-17-28-20-29-23)25-12-6-4-9-22(25)18-31/h1-13,17,20H,14-16,18-19H2,(H,28,29)
InChIKeyXATUCUFFSFYWEE-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.79
Rot. Bonds6

About 1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone

1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone (PubChem CID 10812928) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone
PubChem CID10812928
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone
SMILESO=C(Cc1ccccc1Oc1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccccc2C1
InChIInChI=1S/C27H26N4O2/c32-27(16-21-8-5-7-13-26(21)33-24-10-2-1-3-11-24)31-15-14-30(19-23-17-28-20-29-23)25-12-6-4-9-22(25)18-31/h1-13,17,20H,14-16,18-19H2,(H,28,29)
InChIKeyXATUCUFFSFYWEE-UHFFFAOYSA-N
XLogP4.79
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone?
The IUPAC name of 1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone (CID 10812928) is 1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone.
What is the SMILES notation for 1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone?
The canonical SMILES for 1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone is O=C(Cc1ccccc1Oc1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccccc2C1.
What is the InChIKey of 1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone?
The InChIKey is XATUCUFFSFYWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c32-27(16-21-8-5-7-13-26(21)33-24-10-2-1-3-11-24)31-15-14-30(19-23-17-28-20-29-23)25-12-6-4-9-22(25)18-31/h1-13,17,20H,14-16,18-19H2,(H,28,29).
What are the key properties of 1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone?
1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone has a molecular weight of 438.53 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2-phenoxyphenyl)ethanone is sourced from PubChem (CID 10812928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).