N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide

C15H20N2O3 — CID 87870078

IUPACN-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide
SMILESCOc1ccc(CN2CCCC[C@H](NC=O)C2=O)cc1
InChIInChI=1S/C15H20N2O3/c1-20-13-7-5-12(6-8-13)10-17-9-3-2-4-14(15(17)19)16-11-18/h5-8,11,14H,2-4,9-10H2,1H3,(H,16,18)/t14-/m0/s1
InChIKeyCKKAFKDTKHXTMF-AWEZNQCLSA-N
MW276.34 g/mol
LogP1.32
Rot. Bonds5

About N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide

N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide (PubChem CID 87870078) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide.

Molecular Properties

Compound NameN-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide
PubChem CID87870078
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC NameN-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide
SMILESCOc1ccc(CN2CCCC[C@H](NC=O)C2=O)cc1
InChIInChI=1S/C15H20N2O3/c1-20-13-7-5-12(6-8-13)10-17-9-3-2-4-14(15(17)19)16-11-18/h5-8,11,14H,2-4,9-10H2,1H3,(H,16,18)/t14-/m0/s1
InChIKeyCKKAFKDTKHXTMF-AWEZNQCLSA-N
XLogP1.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide?
The IUPAC name of N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide (CID 87870078) is N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide.
What is the SMILES notation for N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide?
The canonical SMILES for N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide is COc1ccc(CN2CCCC[C@H](NC=O)C2=O)cc1.
What is the InChIKey of N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide?
The InChIKey is CKKAFKDTKHXTMF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-20-13-7-5-12(6-8-13)10-17-9-3-2-4-14(15(17)19)16-11-18/h5-8,11,14H,2-4,9-10H2,1H3,(H,16,18)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide?
N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide has a molecular weight of 276.34 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide is sourced from PubChem (CID 87870078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).