6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one

C18H23NO4 — CID 70597219

IUPAC6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one
SMILESCC=C(CC1=C(c2cccc(OC)c2)CCCNC1=O)C(O)O
InChIInChI=1S/C18H23NO4/c1-3-12(18(21)22)11-16-15(8-5-9-19-17(16)20)13-6-4-7-14(10-13)23-2/h3-4,6-7,10,18,21-22H,5,8-9,11H2,1-2H3,(H,19,20)
InChIKeyKWIZOGCVNWTVJW-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.01
Rot. Bonds5

About 6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one

6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one (PubChem CID 70597219) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one.

Molecular Properties

Compound Name6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one
PubChem CID70597219
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one
SMILESCC=C(CC1=C(c2cccc(OC)c2)CCCNC1=O)C(O)O
InChIInChI=1S/C18H23NO4/c1-3-12(18(21)22)11-16-15(8-5-9-19-17(16)20)13-6-4-7-14(10-13)23-2/h3-4,6-7,10,18,21-22H,5,8-9,11H2,1-2H3,(H,19,20)
InChIKeyKWIZOGCVNWTVJW-UHFFFAOYSA-N
XLogP2.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one?
The IUPAC name of 6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one (CID 70597219) is 6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one.
What is the SMILES notation for 6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one?
The canonical SMILES for 6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one is CC=C(CC1=C(c2cccc(OC)c2)CCCNC1=O)C(O)O.
What is the InChIKey of 6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one?
The InChIKey is KWIZOGCVNWTVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-12(18(21)22)11-16-15(8-5-9-19-17(16)20)13-6-4-7-14(10-13)23-2/h3-4,6-7,10,18,21-22H,5,8-9,11H2,1-2H3,(H,19,20).
What are the key properties of 6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one?
6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one has a molecular weight of 317.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dihydroxymethyl)but-2-enyl]-5-(3-methoxyphenyl)-1,2,3,4-tetrahydroazepin-7-one is sourced from PubChem (CID 70597219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).