[(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium

C13H20N3O+ — CID 171725547

IUPAC[(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium
SMILESCC(C)(C)c1cnc2c(c1)CC[C@@H]([NH3+])C(=O)N2
InChIInChI=1S/C13H19N3O/c1-13(2,3)9-6-8-4-5-10(14)12(17)16-11(8)15-7-9/h6-7,10H,4-5,14H2,1-3H3,(H,15,16,17)/p+1/t10-/m1/s1
InChIKeyGNOLXZPYHCJLJO-SNVBAGLBSA-O
MW234.32 g/mol
LogP0.87
Rot. Bonds

About [(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium

[(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium (PubChem CID 171725547) has the molecular formula C13H20N3O+ and a molecular weight of 234.32 g/mol. Its IUPAC name is [(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium.

Molecular Properties

Compound Name[(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium
PubChem CID171725547
Molecular FormulaC13H20N3O+
Molecular Weight234.32 g/mol
Exact Mass234.16
IUPAC Name[(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium
SMILESCC(C)(C)c1cnc2c(c1)CC[C@@H]([NH3+])C(=O)N2
InChIInChI=1S/C13H19N3O/c1-13(2,3)9-6-8-4-5-10(14)12(17)16-11(8)15-7-9/h6-7,10H,4-5,14H2,1-3H3,(H,15,16,17)/p+1/t10-/m1/s1
InChIKeyGNOLXZPYHCJLJO-SNVBAGLBSA-O
XLogP0.87
TPSA69.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium?
The IUPAC name of [(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium (CID 171725547) is [(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium.
What is the SMILES notation for [(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium?
The canonical SMILES for [(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium is CC(C)(C)c1cnc2c(c1)CC[C@@H]([NH3+])C(=O)N2.
What is the InChIKey of [(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium?
The InChIKey is GNOLXZPYHCJLJO-SNVBAGLBSA-O. The full InChI is InChI=1S/C13H19N3O/c1-13(2,3)9-6-8-4-5-10(14)12(17)16-11(8)15-7-9/h6-7,10H,4-5,14H2,1-3H3,(H,15,16,17)/p+1/t10-/m1/s1.
What are the key properties of [(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium?
[(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium has a molecular weight of 234.32 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-3-tert-butyl-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]azanium is sourced from PubChem (CID 171725547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).