8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C21H20ClF2N3O4 — CID 140534896

IUPAC8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCC(F)(F)c2ccccn2)O1
InChIInChI=1S/C21H20ClF2N3O4/c22-15-5-4-14-13(19(15)27-11-20(23,24)16-3-1-2-9-26-16)8-10-25-12-21(14)30-17(28)6-7-18(29)31-21/h1-5,9,25,27H,6-8,10-12H2
InChIKeyFQBFEFSYRRSISL-UHFFFAOYSA-N
MW451.86 g/mol
LogP3.12
Rot. Bonds4

About 8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534896) has the molecular formula C21H20ClF2N3O4 and a molecular weight of 451.86 g/mol. Its IUPAC name is 8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534896
Molecular FormulaC21H20ClF2N3O4
Molecular Weight451.86 g/mol
Exact Mass451.11
IUPAC Name8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCC(F)(F)c2ccccn2)O1
InChIInChI=1S/C21H20ClF2N3O4/c22-15-5-4-14-13(19(15)27-11-20(23,24)16-3-1-2-9-26-16)8-10-25-12-21(14)30-17(28)6-7-18(29)31-21/h1-5,9,25,27H,6-8,10-12H2
InChIKeyFQBFEFSYRRSISL-UHFFFAOYSA-N
XLogP3.12
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.86
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534896) is 8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]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-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCC(F)(F)c2ccccn2)O1.
What is the InChIKey of 8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is FQBFEFSYRRSISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O4/c22-15-5-4-14-13(19(15)27-11-20(23,24)16-3-1-2-9-26-16)8-10-25-12-21(14)30-17(28)6-7-18(29)31-21/h1-5,9,25,27H,6-8,10-12H2.
What are the key properties of 8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 451.86 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).