N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide

C21H30N2O5 — CID 91912856

IUPACN-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide
SMILESCOCCOc1cc(=O)n2c(c1C(=O)NCCC1=CCCCC1)CCOCC2
InChIInChI=1S/C21H30N2O5/c1-26-13-14-28-18-15-19(24)23-10-12-27-11-8-17(23)20(18)21(25)22-9-7-16-5-3-2-4-6-16/h5,15H,2-4,6-14H2,1H3,(H,22,25)
InChIKeyCXCDEMWDKAKPHD-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.07
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide (PubChem CID 91912856) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide
PubChem CID91912856
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide
SMILESCOCCOc1cc(=O)n2c(c1C(=O)NCCC1=CCCCC1)CCOCC2
InChIInChI=1S/C21H30N2O5/c1-26-13-14-28-18-15-19(24)23-10-12-27-11-8-17(23)20(18)21(25)22-9-7-16-5-3-2-4-6-16/h5,15H,2-4,6-14H2,1H3,(H,22,25)
InChIKeyCXCDEMWDKAKPHD-UHFFFAOYSA-N
XLogP2.07
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
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N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethyl-5-oxo-1,2-oxazole-4-carboxamide
CID 110680939
2-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(2-morpholin-4-ylethyl)pyridine-2,6-dicarboxamide
CID 109095559
N-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trimethoxybenzamide
CID 838037
N-[2-(cyclohexen-1-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950917
N-[2-(cyclohexen-1-yl)ethyl]-2-ethyl-6-methyl-4-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 26358697
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CID 122160040
2-ethoxy-4-oxo-N-(3-piperidin-1-ylpropyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 91914328
N-[2-(cyclohexen-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide (CID 91912856) is N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide is COCCOc1cc(=O)n2c(c1C(=O)NCCC1=CCCCC1)CCOCC2.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide?
The InChIKey is CXCDEMWDKAKPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-26-13-14-28-18-15-19(24)23-10-12-27-11-8-17(23)20(18)21(25)22-9-7-16-5-3-2-4-6-16/h5,15H,2-4,6-14H2,1H3,(H,22,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-9-(2-methoxyethoxy)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]oxazepine-10-carboxamide is sourced from PubChem (CID 91912856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).