1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone

C16H29BrN2O — CID 65009984

IUPAC1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC2(CBr)CCCCCC2)CC1
InChIInChI=1S/C16H29BrN2O/c1-15(20)19-10-6-9-18(11-12-19)14-16(13-17)7-4-2-3-5-8-16/h2-14H2,1H3
InChIKeyLSDLSGCJBFNVDR-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.28
Rot. Bonds3

About 1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 65009984) has the molecular formula C16H29BrN2O and a molecular weight of 345.33 g/mol. Its IUPAC name is 1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID65009984
Molecular FormulaC16H29BrN2O
Molecular Weight345.33 g/mol
Exact Mass344.15
IUPAC Name1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC2(CBr)CCCCCC2)CC1
InChIInChI=1S/C16H29BrN2O/c1-15(20)19-10-6-9-18(11-12-19)14-16(13-17)7-4-2-3-5-8-16/h2-14H2,1H3
InChIKeyLSDLSGCJBFNVDR-UHFFFAOYSA-N
XLogP3.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(bromomethyl)cyclopentyl]methyl]azetidine
CID 130548196
1-[[1-(bromomethyl)cyclopropyl]methyl]azepane
CID 65013717
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-methylsulfonylpiperazine
CID 65006785
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-methylazepan-4-ol
CID 107407618
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane
CID 65002174
1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone
CID 105343708
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-cyclopropylpiperazine
CID 65009981
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane
CID 65006636
4-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]-1,4-diazepane-1-carboxamide
CID 75470847
1-[[1-(bromomethyl)cyclopentyl]methyl]piperidin-4-ol
CID 65001565
1-[[1-(bromomethyl)cycloheptyl]methyl]-N,N-dimethylpiperidin-4-amine
CID 65010468
1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
CID 112561492

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone (CID 65009984) is 1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CC2(CBr)CCCCCC2)CC1.
What is the InChIKey of 1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is LSDLSGCJBFNVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrN2O/c1-15(20)19-10-6-9-18(11-12-19)14-16(13-17)7-4-2-3-5-8-16/h2-14H2,1H3.
What are the key properties of 1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 345.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 65009984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).