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

C22H21ClF2N2O4 — CID 140534841

IUPAC8-chloro-9-[(2,2-difluoro-2-phenylethyl)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)c2ccccc2)O1
InChIInChI=1S/C22H21ClF2N2O4/c23-17-7-6-16-15(20(17)27-12-21(24,25)14-4-2-1-3-5-14)10-11-26-13-22(16)30-18(28)8-9-19(29)31-22/h1-7,26-27H,8-13H2
InChIKeyHNILMXCCWIYIKQ-UHFFFAOYSA-N
MW450.87 g/mol
LogP3.72
Rot. Bonds4

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

8-chloro-9-[(2,2-difluoro-2-phenylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534841) has the molecular formula C22H21ClF2N2O4 and a molecular weight of 450.87 g/mol. Its IUPAC name is 8-chloro-9-[(2,2-difluoro-2-phenylethyl)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-phenylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534841
Molecular FormulaC22H21ClF2N2O4
Molecular Weight450.87 g/mol
Exact Mass450.12
IUPAC Name8-chloro-9-[(2,2-difluoro-2-phenylethyl)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)c2ccccc2)O1
InChIInChI=1S/C22H21ClF2N2O4/c23-17-7-6-16-15(20(17)27-12-21(24,25)14-4-2-1-3-5-14)10-11-26-13-22(16)30-18(28)8-9-19(29)31-22/h1-7,26-27H,8-13H2
InChIKeyHNILMXCCWIYIKQ-UHFFFAOYSA-N
XLogP3.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-chloro-9-[(2,2-difluoro-2-phenylethyl)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-phenylethyl)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-phenylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534841) is 8-chloro-9-[(2,2-difluoro-2-phenylethyl)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-phenylethyl)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-phenylethyl)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)c2ccccc2)O1.
What is the InChIKey of 8-chloro-9-[(2,2-difluoro-2-phenylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is HNILMXCCWIYIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O4/c23-17-7-6-16-15(20(17)27-12-21(24,25)14-4-2-1-3-5-14)10-11-26-13-22(16)30-18(28)8-9-19(29)31-22/h1-7,26-27H,8-13H2.
What are the key properties of 8-chloro-9-[(2,2-difluoro-2-phenylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[(2,2-difluoro-2-phenylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 450.87 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[(2,2-difluoro-2-phenylethyl)amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).