2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide

C18H21ClN2O4 — CID 92548714

IUPAC2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O
InChIInChI=1S/C18H21ClN2O4/c1-2-7-20-16(22)11-21-12-18(5-8-24-9-6-18)25-15-4-3-13(19)10-14(15)17(21)23/h2-4,10H,1,5-9,11-12H2,(H,20,22)
InChIKeyBAUBOYZFBJYLPR-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.03
Rot. Bonds4

About 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide

2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide (PubChem CID 92548714) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide
PubChem CID92548714
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O
InChIInChI=1S/C18H21ClN2O4/c1-2-7-20-16(22)11-21-12-18(5-8-24-9-6-18)25-15-4-3-13(19)10-14(15)17(21)23/h2-4,10H,1,5-9,11-12H2,(H,20,22)
InChIKeyBAUBOYZFBJYLPR-UHFFFAOYSA-N
XLogP2.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide?
The IUPAC name of 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide (CID 92548714) is 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide is C=CCNC(=O)CN1CC2(CCOCC2)Oc2ccc(Cl)cc2C1=O.
What is the InChIKey of 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide?
The InChIKey is BAUBOYZFBJYLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-2-7-20-16(22)11-21-12-18(5-8-24-9-6-18)25-15-4-3-13(19)10-14(15)17(21)23/h2-4,10H,1,5-9,11-12H2,(H,20,22).
What are the key properties of 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide?
2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide has a molecular weight of 364.83 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-5-oxospiro[3H-1,4-benzoxazepine-2,4'-oxane]-4-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 92548714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).