1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone

C24H23BrN4O3 — CID 67738894

IUPAC1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESO=C(c1cncc(Br)c1)c1cccc(N2CCCN(C(=O)Cc3cccc(O)c3)CC2)n1
InChIInChI=1S/C24H23BrN4O3/c25-19-14-18(15-26-16-19)24(32)21-6-2-7-22(27-21)28-8-3-9-29(11-10-28)23(31)13-17-4-1-5-20(30)12-17/h1-2,4-7,12,14-16,30H,3,8-11,13H2
InChIKeyQKYHSPHOXXQRKO-UHFFFAOYSA-N
MW495.38 g/mol
LogP3.46
Rot. Bonds5

About 1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone

1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone (PubChem CID 67738894) has the molecular formula C24H23BrN4O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is 1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone
PubChem CID67738894
Molecular FormulaC24H23BrN4O3
Molecular Weight495.38 g/mol
Exact Mass494.10
IUPAC Name1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESO=C(c1cncc(Br)c1)c1cccc(N2CCCN(C(=O)Cc3cccc(O)c3)CC2)n1
InChIInChI=1S/C24H23BrN4O3/c25-19-14-18(15-26-16-19)24(32)21-6-2-7-22(27-21)28-8-3-9-29(11-10-28)23(31)13-17-4-1-5-20(30)12-17/h1-2,4-7,12,14-16,30H,3,8-11,13H2
InChIKeyQKYHSPHOXXQRKO-UHFFFAOYSA-N
XLogP3.46
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone?
The IUPAC name of 1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone (CID 67738894) is 1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone is O=C(c1cncc(Br)c1)c1cccc(N2CCCN(C(=O)Cc3cccc(O)c3)CC2)n1.
What is the InChIKey of 1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone?
The InChIKey is QKYHSPHOXXQRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O3/c25-19-14-18(15-26-16-19)24(32)21-6-2-7-22(27-21)28-8-3-9-29(11-10-28)23(31)13-17-4-1-5-20(30)12-17/h1-2,4-7,12,14-16,30H,3,8-11,13H2.
What are the key properties of 1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone?
1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone has a molecular weight of 495.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 67738894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).