(6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

C15H19N3O4 — CID 97279682

IUPAC(6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
SMILESCOc1ccc(NC(=O)N2CCOC[C@@H](CO)C2)cc1C#N
InChIInChI=1S/C15H19N3O4/c1-21-14-3-2-13(6-12(14)7-16)17-15(20)18-4-5-22-10-11(8-18)9-19/h2-3,6,11,19H,4-5,8-10H2,1H3,(H,17,20)/t11-/m1/s1
InChIKeyJTNLVBKSJHYGPS-LLVKDONJSA-N
MW305.33 g/mol
LogP1.04
Rot. Bonds3

About (6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

(6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide (PubChem CID 97279682) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
PubChem CID97279682
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
SMILESCOc1ccc(NC(=O)N2CCOC[C@@H](CO)C2)cc1C#N
InChIInChI=1S/C15H19N3O4/c1-21-14-3-2-13(6-12(14)7-16)17-15(20)18-4-5-22-10-11(8-18)9-19/h2-3,6,11,19H,4-5,8-10H2,1H3,(H,17,20)/t11-/m1/s1
InChIKeyJTNLVBKSJHYGPS-LLVKDONJSA-N
XLogP1.04
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide with MolForge

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Related Compounds

N-(3-cyano-4-ethoxyphenyl)-2-(2-methoxyethyl)morpholine-4-carboxamide
CID 118769323
N-(3-cyano-4-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 72926629
(6S)-6-(hydroxymethyl)-N-[3-(4-methylphenyl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97453775
N-(3-chloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111442952
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
N-(4-methoxy-3-methylphenyl)morpholine-4-carboxamide
CID 47322511
(3S)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96530937
(3R)-N-(3-bromo-4-methoxyphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96530938
(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide
CID 97280869
(6R)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273127
(6S)-6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
CID 97273126
(3R)-N-(3-cyano-4-ethoxyphenyl)-3-(3-methoxypropyl)piperidine-1-carboxamide
CID 97455461

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of (6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide (CID 97279682) is (6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide is COc1ccc(NC(=O)N2CCOC[C@@H](CO)C2)cc1C#N.
What is the InChIKey of (6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is JTNLVBKSJHYGPS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-21-14-3-2-13(6-12(14)7-16)17-15(20)18-4-5-22-10-11(8-18)9-19/h2-3,6,11,19H,4-5,8-10H2,1H3,(H,17,20)/t11-/m1/s1.
What are the key properties of (6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide?
(6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 305.33 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 97279682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).