1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid

C20H24N2O4 — CID 170513126

IUPAC1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1ccn(CC2CN(Cc3ccccc3)CCCO2)c(=O)c1C(=O)O
InChIInChI=1S/C20H24N2O4/c1-15-8-10-22(19(23)18(15)20(24)25)14-17-13-21(9-5-11-26-17)12-16-6-3-2-4-7-16/h2-4,6-8,10,17H,5,9,11-14H2,1H3,(H,24,25)
InChIKeyDNIBTLLNGRNCAO-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.15
Rot. Bonds5

About 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid

1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 170513126) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID170513126
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1ccn(CC2CN(Cc3ccccc3)CCCO2)c(=O)c1C(=O)O
InChIInChI=1S/C20H24N2O4/c1-15-8-10-22(19(23)18(15)20(24)25)14-17-13-21(9-5-11-26-17)12-16-6-3-2-4-7-16/h2-4,6-8,10,17H,5,9,11-14H2,1H3,(H,24,25)
InChIKeyDNIBTLLNGRNCAO-UHFFFAOYSA-N
XLogP2.15
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid with MolForge

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Related Compounds

5-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]furo[3,2-c]pyridin-4-one
CID 100761442
4-methyl-2-oxo-1-[[1-(2-phenylethyl)piperidin-3-yl]methyl]pyridine-3-carboxylic acid
CID 170511886
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide
CID 124623954
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
CID 129402077
2-amino-3-(4-benzyl-1,4-oxazepan-2-yl)propanoic acid
CID 106491179
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-cyclopropylacetamide
CID 129479095
3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione
CID 166211904
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(2-methoxyphenyl)acetamide
CID 129402067
(2R)-4-benzyl-2-[(4-nitroimidazol-1-yl)methyl]-1,4-oxazepane
CID 124880747

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid (CID 170513126) is 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid is Cc1ccn(CC2CN(Cc3ccccc3)CCCO2)c(=O)c1C(=O)O.
What is the InChIKey of 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is DNIBTLLNGRNCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-15-8-10-22(19(23)18(15)20(24)25)14-17-13-21(9-5-11-26-17)12-16-6-3-2-4-7-16/h2-4,6-8,10,17H,5,9,11-14H2,1H3,(H,24,25).
What are the key properties of 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid?
1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-4-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170513126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).