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

C21H19ClF2N2O4 — CID 140534886

IUPAC8-chloro-9-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2cc(F)ccc2F)O1
InChIInChI=1S/C21H19ClF2N2O4/c22-16-3-2-15-14(20(16)26-10-12-9-13(23)1-4-17(12)24)7-8-25-11-21(15)29-18(27)5-6-19(28)30-21/h1-4,9,25-26H,5-8,10-11H2
InChIKeySRDODRLGZPVMSM-UHFFFAOYSA-N
MW436.84 g/mol
LogP3.41
Rot. Bonds3

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

8-chloro-9-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534886) has the molecular formula C21H19ClF2N2O4 and a molecular weight of 436.84 g/mol. Its IUPAC name is 8-chloro-9-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534886
Molecular FormulaC21H19ClF2N2O4
Molecular Weight436.84 g/mol
Exact Mass436.10
IUPAC Name8-chloro-9-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2cc(F)ccc2F)O1
InChIInChI=1S/C21H19ClF2N2O4/c22-16-3-2-15-14(20(16)26-10-12-9-13(23)1-4-17(12)24)7-8-25-11-21(15)29-18(27)5-6-19(28)30-21/h1-4,9,25-26H,5-8,10-11H2
InChIKeySRDODRLGZPVMSM-UHFFFAOYSA-N
XLogP3.41
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534886) is 8-chloro-9-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2cc(F)ccc2F)O1.
What is the InChIKey of 8-chloro-9-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is SRDODRLGZPVMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O4/c22-16-3-2-15-14(20(16)26-10-12-9-13(23)1-4-17(12)24)7-8-25-11-21(15)29-18(27)5-6-19(28)30-21/h1-4,9,25-26H,5-8,10-11H2.
What are the key properties of 8-chloro-9-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 436.84 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[(2,5-difluorophenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).