2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide

C19H23N3O4 — CID 51586216

IUPAC2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1cc(C)ccc1O2
InChIInChI=1S/C19H23N3O4/c1-3-9-20-16(23)12-22-10-8-19(7-6-17(22)24)21-18(25)14-11-13(2)4-5-15(14)26-19/h3-5,11H,1,6-10,12H2,2H3,(H,20,23)(H,21,25)/t19-/m0/s1
InChIKeyRCVIMDXXZUNCAH-IBGZPJMESA-N
MW357.41 g/mol
LogP1.13
Rot. Bonds4

About 2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide

2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide (PubChem CID 51586216) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide
PubChem CID51586216
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1cc(C)ccc1O2
InChIInChI=1S/C19H23N3O4/c1-3-9-20-16(23)12-22-10-8-19(7-6-17(22)24)21-18(25)14-11-13(2)4-5-15(14)26-19/h3-5,11H,1,6-10,12H2,2H3,(H,20,23)(H,21,25)/t19-/m0/s1
InChIKeyRCVIMDXXZUNCAH-IBGZPJMESA-N
XLogP1.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.13
H-Bond Donors ≤ 52
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-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide (CID 51586216) is 2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CC[C@@]2(CCC1=O)NC(=O)c1cc(C)ccc1O2.
What is the InChIKey of 2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide?
The InChIKey is RCVIMDXXZUNCAH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N3O4/c1-3-9-20-16(23)12-22-10-8-19(7-6-17(22)24)21-18(25)14-11-13(2)4-5-15(14)26-19/h3-5,11H,1,6-10,12H2,2H3,(H,20,23)(H,21,25)/t19-/m0/s1.
What are the key properties of 2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide?
2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide has a molecular weight of 357.41 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 51586216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).