4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid

C14H20BrN5O2 — CID 87370649

IUPAC4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(c2nc(Br)cnc2N2CCCC2)CC1
InChIInChI=1S/C14H20BrN5O2/c15-11-10-16-12(18-4-1-2-5-18)13(17-11)19-6-3-7-20(9-8-19)14(21)22/h10H,1-9H2,(H,21,22)
InChIKeyVVECJTSJGKJXHL-UHFFFAOYSA-N
MW370.25 g/mol
LogP2.03
Rot. Bonds2

About 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid

4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid (PubChem CID 87370649) has the molecular formula C14H20BrN5O2 and a molecular weight of 370.25 g/mol. Its IUPAC name is 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid
PubChem CID87370649
Molecular FormulaC14H20BrN5O2
Molecular Weight370.25 g/mol
Exact Mass369.08
IUPAC Name4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(c2nc(Br)cnc2N2CCCC2)CC1
InChIInChI=1S/C14H20BrN5O2/c15-11-10-16-12(18-4-1-2-5-18)13(17-11)19-6-3-7-20(9-8-19)14(21)22/h10H,1-9H2,(H,21,22)
InChIKeyVVECJTSJGKJXHL-UHFFFAOYSA-N
XLogP2.03
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid (CID 87370649) is 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCCN(c2nc(Br)cnc2N2CCCC2)CC1.
What is the InChIKey of 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is VVECJTSJGKJXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN5O2/c15-11-10-16-12(18-4-1-2-5-18)13(17-11)19-6-3-7-20(9-8-19)14(21)22/h10H,1-9H2,(H,21,22).
What are the key properties of 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid?
4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 370.25 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 87370649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).