4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide

C20H23N3O4 — CID 91894697

IUPAC4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide
SMILESCOCCN1Cc2cc(C(=O)NCCc3ccncc3)ccc2OCC1=O
InChIInChI=1S/C20H23N3O4/c1-26-11-10-23-13-17-12-16(2-3-18(17)27-14-19(23)24)20(25)22-9-6-15-4-7-21-8-5-15/h2-5,7-8,12H,6,9-11,13-14H2,1H3,(H,22,25)
InChIKeyNNVOTGBWMLYNTN-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.42
Rot. Bonds7

About 4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide

4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide (PubChem CID 91894697) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide
PubChem CID91894697
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide
SMILESCOCCN1Cc2cc(C(=O)NCCc3ccncc3)ccc2OCC1=O
InChIInChI=1S/C20H23N3O4/c1-26-11-10-23-13-17-12-16(2-3-18(17)27-14-19(23)24)20(25)22-9-6-15-4-7-21-8-5-15/h2-5,7-8,12H,6,9-11,13-14H2,1H3,(H,22,25)
InChIKeyNNVOTGBWMLYNTN-UHFFFAOYSA-N
XLogP1.42
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of 4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide (CID 91894697) is 4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for 4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for 4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide is COCCN1Cc2cc(C(=O)NCCc3ccncc3)ccc2OCC1=O.
What is the InChIKey of 4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is NNVOTGBWMLYNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-26-11-10-23-13-17-12-16(2-3-18(17)27-14-19(23)24)20(25)22-9-6-15-4-7-21-8-5-15/h2-5,7-8,12H,6,9-11,13-14H2,1H3,(H,22,25).
What are the key properties of 4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide?
4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-oxo-N-(2-pyridin-4-ylethyl)-5H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 91894697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).