1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane

C16H26BrN3 — CID 104812657

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane
SMILESCC1CCNC(C(C)(C)C)CN1Cc1ccc(Br)cn1
InChIInChI=1S/C16H26BrN3/c1-12-7-8-18-15(16(2,3)4)11-20(12)10-14-6-5-13(17)9-19-14/h5-6,9,12,15,18H,7-8,10-11H2,1-4H3
InChIKeyCBJMDSOBVHIMBX-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.44
Rot. Bonds2

About 1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane

1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane (PubChem CID 104812657) has the molecular formula C16H26BrN3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane
PubChem CID104812657
Molecular FormulaC16H26BrN3
Molecular Weight340.31 g/mol
Exact Mass339.13
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane
SMILESCC1CCNC(C(C)(C)C)CN1Cc1ccc(Br)cn1
InChIInChI=1S/C16H26BrN3/c1-12-7-8-18-15(16(2,3)4)11-20(12)10-14-6-5-13(17)9-19-14/h5-6,9,12,15,18H,7-8,10-11H2,1-4H3
InChIKeyCBJMDSOBVHIMBX-UHFFFAOYSA-N
XLogP3.44
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane (CID 104812657) is 1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane is CC1CCNC(C(C)(C)C)CN1Cc1ccc(Br)cn1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane?
The InChIKey is CBJMDSOBVHIMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3/c1-12-7-8-18-15(16(2,3)4)11-20(12)10-14-6-5-13(17)9-19-14/h5-6,9,12,15,18H,7-8,10-11H2,1-4H3.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane?
1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane has a molecular weight of 340.31 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane is sourced from PubChem (CID 104812657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).