6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide

C12H17N3O2 — CID 95840701

IUPAC6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(C[C@@H]2CNCCOC2)n1
InChIInChI=1S/C12H17N3O2/c13-12(16)11-3-1-2-10(15-11)6-9-7-14-4-5-17-8-9/h1-3,9,14H,4-8H2,(H2,13,16)/t9-/m1/s1
InChIKeyKKZWZDAZLMARPF-SECBINFHSA-N
MW235.29 g/mol
LogP-0.04
Rot. Bonds3

About 6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide

6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide (PubChem CID 95840701) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
PubChem CID95840701
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(C[C@@H]2CNCCOC2)n1
InChIInChI=1S/C12H17N3O2/c13-12(16)11-3-1-2-10(15-11)6-9-7-14-4-5-17-8-9/h1-3,9,14H,4-8H2,(H2,13,16)/t9-/m1/s1
InChIKeyKKZWZDAZLMARPF-SECBINFHSA-N
XLogP-0.04
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide (CID 95840701) is 6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide is NC(=O)c1cccc(C[C@@H]2CNCCOC2)n1.
What is the InChIKey of 6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide?
The InChIKey is KKZWZDAZLMARPF-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-12(16)11-3-1-2-10(15-11)6-9-7-14-4-5-17-8-9/h1-3,9,14H,4-8H2,(H2,13,16)/t9-/m1/s1.
What are the key properties of 6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide?
6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide has a molecular weight of 235.29 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6R)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 95840701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).