2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

C16H20N2O4 — CID 142799635

IUPAC2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)CNCC(C(=O)C1CCOCC1)O2
InChIInChI=1S/C16H20N2O4/c17-16(20)11-1-2-13-12(7-11)8-18-9-14(22-13)15(19)10-3-5-21-6-4-10/h1-2,7,10,14,18H,3-6,8-9H2,(H2,17,20)
InChIKeyCLUNDQIOKORCKO-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.63
Rot. Bonds3

About 2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide (PubChem CID 142799635) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
PubChem CID142799635
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)CNCC(C(=O)C1CCOCC1)O2
InChIInChI=1S/C16H20N2O4/c17-16(20)11-1-2-13-12(7-11)8-18-9-14(22-13)15(19)10-3-5-21-6-4-10/h1-2,7,10,14,18H,3-6,8-9H2,(H2,17,20)
InChIKeyCLUNDQIOKORCKO-UHFFFAOYSA-N
XLogP0.63
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of 2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide (CID 142799635) is 2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for 2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for 2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide is NC(=O)c1ccc2c(c1)CNCC(C(=O)C1CCOCC1)O2.
What is the InChIKey of 2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
The InChIKey is CLUNDQIOKORCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c17-16(20)11-1-2-13-12(7-11)8-18-9-14(22-13)15(19)10-3-5-21-6-4-10/h1-2,7,10,14,18H,3-6,8-9H2,(H2,17,20).
What are the key properties of 2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 142799635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).