1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane

C14H20BrN3 — CID 113456021

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane
SMILESBrc1cncc(CN2CCCNC(C3CC3)C2)c1
InChIInChI=1S/C14H20BrN3/c15-13-6-11(7-16-8-13)9-18-5-1-4-17-14(10-18)12-2-3-12/h6-8,12,14,17H,1-5,9-10H2
InChIKeyQIQDVKXTQKVWGU-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.42
Rot. Bonds3

About 1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane

1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane (PubChem CID 113456021) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane
PubChem CID113456021
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane
SMILESBrc1cncc(CN2CCCNC(C3CC3)C2)c1
InChIInChI=1S/C14H20BrN3/c15-13-6-11(7-16-8-13)9-18-5-1-4-17-14(10-18)12-2-3-12/h6-8,12,14,17H,1-5,9-10H2
InChIKeyQIQDVKXTQKVWGU-UHFFFAOYSA-N
XLogP2.42
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-3-cyclopropyl-1,4-diazepane
CID 64869938
3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane
CID 64870919
3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870330
1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
1-[(5-bromo-3-pyridinyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine
CID 104812598
2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-3-yl]ethanamine
CID 104800887
[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 115741359
3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine
CID 114682308
4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 64949220
3-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-1,4-diazepane
CID 64869739
3-bromo-5-[[3-(fluoromethyl)azetidin-1-yl]methyl]pyridine
CID 171993882
3-bromo-5-[(4-tert-butylpiperidin-1-yl)methyl]pyridine
CID 115630376

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane (CID 113456021) is 1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane is Brc1cncc(CN2CCCNC(C3CC3)C2)c1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane?
The InChIKey is QIQDVKXTQKVWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c15-13-6-11(7-16-8-13)9-18-5-1-4-17-14(10-18)12-2-3-12/h6-8,12,14,17H,1-5,9-10H2.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane?
1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane has a molecular weight of 310.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane is sourced from PubChem (CID 113456021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).