7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one

C23H22FN3O4 — CID 134239091

IUPAC7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one
SMILESO=C1CNc2cc(C(=O)N3CC(COc4ccc5c(c4)NCC=C5)C3)c(F)cc2OC1
InChIInChI=1S/C23H22FN3O4/c24-19-8-22-21(26-9-16(28)13-31-22)7-18(19)23(29)27-10-14(11-27)12-30-17-4-3-15-2-1-5-25-20(15)6-17/h1-4,6-8,14,25-26H,5,9-13H2
InChIKeyWRKNVWQJTBWWBY-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.79
Rot. Bonds4

About 7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one

7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one (PubChem CID 134239091) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one.

Molecular Properties

Compound Name7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one
PubChem CID134239091
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one
SMILESO=C1CNc2cc(C(=O)N3CC(COc4ccc5c(c4)NCC=C5)C3)c(F)cc2OC1
InChIInChI=1S/C23H22FN3O4/c24-19-8-22-21(26-9-16(28)13-31-22)7-18(19)23(29)27-10-14(11-27)12-30-17-4-3-15-2-1-5-25-20(15)6-17/h1-4,6-8,14,25-26H,5,9-13H2
InChIKeyWRKNVWQJTBWWBY-UHFFFAOYSA-N
XLogP2.79
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one?
The IUPAC name of 7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one (CID 134239091) is 7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one.
What is the SMILES notation for 7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one?
The canonical SMILES for 7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one is O=C1CNc2cc(C(=O)N3CC(COc4ccc5c(c4)NCC=C5)C3)c(F)cc2OC1.
What is the InChIKey of 7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one?
The InChIKey is WRKNVWQJTBWWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c24-19-8-22-21(26-9-16(28)13-31-22)7-18(19)23(29)27-10-14(11-27)12-30-17-4-3-15-2-1-5-25-20(15)6-17/h1-4,6-8,14,25-26H,5,9-13H2.
What are the key properties of 7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one?
7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one has a molecular weight of 423.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one is sourced from PubChem (CID 134239091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).