8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C17H19ClN2O5 — CID 140528314

IUPAC8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3N2CC(O)C2)O1
InChIInChI=1S/C17H19ClN2O5/c18-13-2-1-12-11(16(13)20-7-10(21)8-20)5-6-19-9-17(12)24-14(22)3-4-15(23)25-17/h1-2,10,19,21H,3-9H2
InChIKeyHSRTUHHSGXRYLG-UHFFFAOYSA-N
MW366.80 g/mol
LogP0.70
Rot. Bonds1

About 8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140528314) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is 8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140528314
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3N2CC(O)C2)O1
InChIInChI=1S/C17H19ClN2O5/c18-13-2-1-12-11(16(13)20-7-10(21)8-20)5-6-19-9-17(12)24-14(22)3-4-15(23)25-17/h1-2,10,19,21H,3-9H2
InChIKeyHSRTUHHSGXRYLG-UHFFFAOYSA-N
XLogP0.70
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140528314) is 8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.
What is the SMILES notation for 8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3N2CC(O)C2)O1.
What is the InChIKey of 8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is HSRTUHHSGXRYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5/c18-13-2-1-12-11(16(13)20-7-10(21)8-20)5-6-19-9-17(12)24-14(22)3-4-15(23)25-17/h1-2,10,19,21H,3-9H2.
What are the key properties of 8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 366.80 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-(3-hydroxyazetidin-1-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140528314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).