1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone

C18H20BrNO2 — CID 1010742

IUPAC1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone
SMILESO=C(COc1ccc2ccccc2c1Br)N1CCCCCC1
InChIInChI=1S/C18H20BrNO2/c19-18-15-8-4-3-7-14(15)9-10-16(18)22-13-17(21)20-11-5-1-2-6-12-20/h3-4,7-10H,1-2,5-6,11-13H2
InChIKeyWDLJWZCKRAOUAY-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.38
Rot. Bonds3

About 1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone

1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone (PubChem CID 1010742) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone
PubChem CID1010742
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone
SMILESO=C(COc1ccc2ccccc2c1Br)N1CCCCCC1
InChIInChI=1S/C18H20BrNO2/c19-18-15-8-4-3-7-14(15)9-10-16(18)22-13-17(21)20-11-5-1-2-6-12-20/h3-4,7-10H,1-2,5-6,11-13H2
InChIKeyWDLJWZCKRAOUAY-UHFFFAOYSA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone
CID 3330511
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2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 1300877
2-[1-(aminomethyl)naphthalen-2-yl]oxy-1-pyrrolidin-1-ylethanone
CID 43505486
N-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperidin-4-yl]benzamide
CID 37025023
2-(1-bromonaphthalen-2-yl)oxy-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 37026013
4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]morpholine-2-carboxamide
CID 49417784
(2R)-2-(1-bromonaphthalen-2-yl)oxy-1-piperidin-1-ylpropan-1-one
CID 7640054
2-(4-chloronaphthalen-1-yl)oxy-1-pyrrolidin-1-ylethanone
CID 112779040
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-bromonaphthalen-2-yl)oxyethanone
CID 95347592
1-[2-(1-bromonaphthalen-2-yl)oxyethyl]piperidine
CID 63529278
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-naphthalen-1-yloxyethanone
CID 112823841

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone (CID 1010742) is 1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone is O=C(COc1ccc2ccccc2c1Br)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone?
The InChIKey is WDLJWZCKRAOUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c19-18-15-8-4-3-7-14(15)9-10-16(18)22-13-17(21)20-11-5-1-2-6-12-20/h3-4,7-10H,1-2,5-6,11-13H2.
What are the key properties of 1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone?
1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone has a molecular weight of 362.27 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone is sourced from PubChem (CID 1010742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).