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

C20H19ClFN3O4 — CID 140534817

IUPAC8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(F)cn2)O1
InChIInChI=1S/C20H19ClFN3O4/c21-16-4-3-15-14(19(16)25-10-13-2-1-12(22)9-24-13)7-8-23-11-20(15)28-17(26)5-6-18(27)29-20/h1-4,9,23,25H,5-8,10-11H2
InChIKeyZPKGTOTZRDRTQI-UHFFFAOYSA-N
MW419.84 g/mol
LogP2.66
Rot. Bonds3

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

8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534817) has the molecular formula C20H19ClFN3O4 and a molecular weight of 419.84 g/mol. Its IUPAC name is 8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534817
Molecular FormulaC20H19ClFN3O4
Molecular Weight419.84 g/mol
Exact Mass419.10
IUPAC Name8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(F)cn2)O1
InChIInChI=1S/C20H19ClFN3O4/c21-16-4-3-15-14(19(16)25-10-13-2-1-12(22)9-24-13)7-8-23-11-20(15)28-17(26)5-6-18(27)29-20/h1-4,9,23,25H,5-8,10-11H2
InChIKeyZPKGTOTZRDRTQI-UHFFFAOYSA-N
XLogP2.66
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534817) is 8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]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-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(F)cn2)O1.
What is the InChIKey of 8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is ZPKGTOTZRDRTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O4/c21-16-4-3-15-14(19(16)25-10-13-2-1-12(22)9-24-13)7-8-23-11-20(15)28-17(26)5-6-18(27)29-20/h1-4,9,23,25H,5-8,10-11H2.
What are the key properties of 8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 419.84 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[(5-fluoro-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).