(5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C16H18BrN3O2 — CID 5003299

IUPAC(5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CCCN(Cc2ccco2)CC1
InChIInChI=1S/C16H18BrN3O2/c17-14-9-13(10-18-11-14)16(21)20-5-2-4-19(6-7-20)12-15-3-1-8-22-15/h1,3,8-11H,2,4-7,12H2
InChIKeyJSVBTLTXAPZLSR-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.79
Rot. Bonds3

About (5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 5003299) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID5003299
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name(5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CCCN(Cc2ccco2)CC1
InChIInChI=1S/C16H18BrN3O2/c17-14-9-13(10-18-11-14)16(21)20-5-2-4-19(6-7-20)12-15-3-1-8-22-15/h1,3,8-11H,2,4-7,12H2
InChIKeyJSVBTLTXAPZLSR-UHFFFAOYSA-N
XLogP2.79
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-5-fluorophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46471336
(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3549117
(5-bromofuran-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 154835228
(5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 55956730
[6-(dimethylamino)-3-pyridinyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 56811923
(5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43393801
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572404
[6-(cyclopropylamino)-3-pyridinyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 56818322
4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 103763565
(3-fluoro-4-hydroxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 154863760
(4-butylphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 17249343
2-bromo-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 63680467

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 5003299) is (5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cncc(Br)c1)N1CCCN(Cc2ccco2)CC1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JSVBTLTXAPZLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c17-14-9-13(10-18-11-14)16(21)20-5-2-4-19(6-7-20)12-15-3-1-8-22-15/h1,3,8-11H,2,4-7,12H2.
What are the key properties of (5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 364.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 5003299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).