3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

C20H28N2O3 — CID 72891820

IUPAC3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
SMILESO=C(CCN1CCCCCC1=O)NCC1CCOc2ccccc2C1
InChIInChI=1S/C20H28N2O3/c23-19(9-12-22-11-5-1-2-8-20(22)24)21-15-16-10-13-25-18-7-4-3-6-17(18)14-16/h3-4,6-7,16H,1-2,5,8-15H2,(H,21,23)
InChIKeyUZCBKAJOLXNXJV-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.54
Rot. Bonds5

About 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide (PubChem CID 72891820) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
PubChem CID72891820
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
SMILESO=C(CCN1CCCCCC1=O)NCC1CCOc2ccccc2C1
InChIInChI=1S/C20H28N2O3/c23-19(9-12-22-11-5-1-2-8-20(22)24)21-15-16-10-13-25-18-7-4-3-6-17(18)14-16/h3-4,6-7,16H,1-2,5,8-15H2,(H,21,23)
InChIKeyUZCBKAJOLXNXJV-UHFFFAOYSA-N
XLogP2.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[methyl-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]amino]ethyl]piperidin-2-one
CID 97286604
N-[[(3R)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 97210078
N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(tetrazol-1-yl)propanamide
CID 97190743
3-(4-chloropyrazol-1-yl)-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
CID 97205261
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 97206782
N-(cyclobutylmethyl)-3-[3-(2-oxoazepan-1-yl)propanoylamino]propanamide
CID 167261062
3-(benzenesulfonyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]propanamide
CID 97206326
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 91791304
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 72907497
N-[[1-(3-chlorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 131940270
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 72928083
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide?
The IUPAC name of 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide (CID 72891820) is 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide?
The canonical SMILES for 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide is O=C(CCN1CCCCCC1=O)NCC1CCOc2ccccc2C1.
What is the InChIKey of 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide?
The InChIKey is UZCBKAJOLXNXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-19(9-12-22-11-5-1-2-8-20(22)24)21-15-16-10-13-25-18-7-4-3-6-17(18)14-16/h3-4,6-7,16H,1-2,5,8-15H2,(H,21,23).
What are the key properties of 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide?
3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide has a molecular weight of 344.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxoazepan-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide is sourced from PubChem (CID 72891820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).