4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

C20H26N4O4 — CID 171143369

IUPAC4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCCn1cc(C(=O)N2Cc3cc(C(=O)NCCOC)ccc3OCC2C)cn1
InChIInChI=1S/C20H26N4O4/c1-4-23-11-17(10-22-23)20(26)24-12-16-9-15(19(25)21-7-8-27-3)5-6-18(16)28-13-14(24)2/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,21,25)
InChIKeyHQSRBNXRXFXJGW-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.70
Rot. Bonds6

About 4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 171143369) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
PubChem CID171143369
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCCn1cc(C(=O)N2Cc3cc(C(=O)NCCOC)ccc3OCC2C)cn1
InChIInChI=1S/C20H26N4O4/c1-4-23-11-17(10-22-23)20(26)24-12-16-9-15(19(25)21-7-8-27-3)5-6-18(16)28-13-14(24)2/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,21,25)
InChIKeyHQSRBNXRXFXJGW-UHFFFAOYSA-N
XLogP1.70
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-1-methylpyrazole-4-carboxamide
CID 19474676
N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56870483
(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
(3S)-3-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95554180
(2R)-N-(2-methoxyethyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452572
(3R)-1-[1-(1-ethylpyrazole-4-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95455972
N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56880410
8-N-hydroxy-4-N,4-N,3-trimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122438085
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-4-carboxamide
CID 3249821
N-(2-methoxyethyl)-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 134805414
4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide
CID 91894697

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of 4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 171143369) is 4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for 4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for 4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is CCn1cc(C(=O)N2Cc3cc(C(=O)NCCOC)ccc3OCC2C)cn1.
What is the InChIKey of 4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is HQSRBNXRXFXJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-4-23-11-17(10-22-23)20(26)24-12-16-9-15(19(25)21-7-8-27-3)5-6-18(16)28-13-14(24)2/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,21,25).
What are the key properties of 4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpyrazole-4-carbonyl)-N-(2-methoxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 171143369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).