2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C15H27BrN2O — CID 65004210

IUPAC2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESBrCC1(CN2CCCN3CCCC3C2)CCOCC1
InChIInChI=1S/C15H27BrN2O/c16-12-15(4-9-19-10-5-15)13-17-6-2-8-18-7-1-3-14(18)11-17/h14H,1-13H2
InChIKeyFDTRGZHIMJYXDV-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.35
Rot. Bonds3

About 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 65004210) has the molecular formula C15H27BrN2O and a molecular weight of 331.30 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID65004210
Molecular FormulaC15H27BrN2O
Molecular Weight331.30 g/mol
Exact Mass330.13
IUPAC Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESBrCC1(CN2CCCN3CCCC3C2)CCOCC1
InChIInChI=1S/C15H27BrN2O/c16-12-15(4-9-19-10-5-15)13-17-6-2-8-18-7-1-3-14(18)11-17/h14H,1-13H2
InChIKeyFDTRGZHIMJYXDV-UHFFFAOYSA-N
XLogP2.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79934939
4-[1-[[1-(bromomethyl)cyclopentyl]methyl]pyrrolidin-3-yl]morpholine
CID 65002860
1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine
CID 65004744
[1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)cyclopropyl]methanamine
CID 115453849
[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)oxan-3-yl]methanamine
CID 55243601
4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane
CID 65004814
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863180
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103925
[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)oxetan-3-yl]methanamine
CID 116999400
[1-[[4-(bromomethyl)oxan-4-yl]methyl]piperidin-4-yl]methanol
CID 65004548
2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine
CID 55166748

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 65004210) is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is BrCC1(CN2CCCN3CCCC3C2)CCOCC1.
What is the InChIKey of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is FDTRGZHIMJYXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN2O/c16-12-15(4-9-19-10-5-15)13-17-6-2-8-18-7-1-3-14(18)11-17/h14H,1-13H2.
What are the key properties of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 331.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 65004210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).