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

C17H22N2O4 — CID 91894673

IUPACN-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
SMILESCOCCN1Cc2cc(C(=O)NCC3CC3)ccc2OCC1=O
InChIInChI=1S/C17H22N2O4/c1-22-7-6-19-10-14-8-13(17(21)18-9-12-2-3-12)4-5-15(14)23-11-16(19)20/h4-5,8,12H,2-3,6-7,9-11H2,1H3,(H,18,21)
InChIKeyNDUORXFXICRLSJ-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.19
Rot. Bonds6

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

N-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide (PubChem CID 91894673) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
PubChem CID91894673
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide
SMILESCOCCN1Cc2cc(C(=O)NCC3CC3)ccc2OCC1=O
InChIInChI=1S/C17H22N2O4/c1-22-7-6-19-10-14-8-13(17(21)18-9-12-2-3-12)4-5-15(14)23-11-16(19)20/h4-5,8,12H,2-3,6-7,9-11H2,1H3,(H,18,21)
InChIKeyNDUORXFXICRLSJ-UHFFFAOYSA-N
XLogP1.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide (CID 91894673) is N-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide is COCCN1Cc2cc(C(=O)NCC3CC3)ccc2OCC1=O.
What is the InChIKey of N-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is NDUORXFXICRLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-22-7-6-19-10-14-8-13(17(21)18-9-12-2-3-12)4-5-15(14)23-11-16(19)20/h4-5,8,12H,2-3,6-7,9-11H2,1H3,(H,18,21).
What are the key properties of N-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide?
N-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-(2-methoxyethyl)-3-oxo-5H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 91894673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).