1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone

C26H25BrN4O — CID 11526961

IUPAC1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
SMILESCC(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1Cc1ccc2ccccc2c1
InChIInChI=1S/C26H25BrN4O/c1-18(32)31-14-22-12-23(27)8-9-26(22)30(15-24-13-28-17-29-24)16-25(31)11-19-6-7-20-4-2-3-5-21(20)10-19/h2-10,12-13,17,25H,11,14-16H2,1H3,(H,28,29)
InChIKeyLAYFGONHHCIWDG-UHFFFAOYSA-N
MW489.42 g/mol
LogP5.31
Rot. Bonds4

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

1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone (PubChem CID 11526961) has the molecular formula C26H25BrN4O and a molecular weight of 489.42 g/mol. Its IUPAC name is 1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
PubChem CID11526961
Molecular FormulaC26H25BrN4O
Molecular Weight489.42 g/mol
Exact Mass488.12
IUPAC Name1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
SMILESCC(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1Cc1ccc2ccccc2c1
InChIInChI=1S/C26H25BrN4O/c1-18(32)31-14-22-12-23(27)8-9-26(22)30(15-24-13-28-17-29-24)16-25(31)11-19-6-7-20-4-2-3-5-21(20)10-19/h2-10,12-13,17,25H,11,14-16H2,1H3,(H,28,29)
InChIKeyLAYFGONHHCIWDG-UHFFFAOYSA-N
XLogP5.31
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The IUPAC name of 1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone (CID 11526961) is 1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone.
What is the SMILES notation for 1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The canonical SMILES for 1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone is CC(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1Cc1ccc2ccccc2c1.
What is the InChIKey of 1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The InChIKey is LAYFGONHHCIWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O/c1-18(32)31-14-22-12-23(27)8-9-26(22)30(15-24-13-28-17-29-24)16-25(31)11-19-6-7-20-4-2-3-5-21(20)10-19/h2-10,12-13,17,25H,11,14-16H2,1H3,(H,28,29).
What are the key properties of 1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone has a molecular weight of 489.42 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-1-(1H-imidazol-5-ylmethyl)-3-(naphthalen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone is sourced from PubChem (CID 11526961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).