9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C28H25ClF2N2O4 — CID 140534877

IUPAC9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3N(Cc2ccccc2)C(F)(F)c2ccccc2)O1
InChIInChI=1S/C28H25ClF2N2O4/c29-23-12-11-22-21(15-16-32-18-27(22)36-24(34)13-14-25(35)37-27)26(23)33(17-19-7-3-1-4-8-19)28(30,31)20-9-5-2-6-10-20/h1-12,32H,13-18H2
InChIKeyZETXKCCDTDQHEP-UHFFFAOYSA-N
MW526.97 g/mol
LogP5.27
Rot. Bonds5

About 9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534877) has the molecular formula C28H25ClF2N2O4 and a molecular weight of 526.97 g/mol. Its IUPAC name is 9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534877
Molecular FormulaC28H25ClF2N2O4
Molecular Weight526.97 g/mol
Exact Mass526.15
IUPAC Name9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3N(Cc2ccccc2)C(F)(F)c2ccccc2)O1
InChIInChI=1S/C28H25ClF2N2O4/c29-23-12-11-22-21(15-16-32-18-27(22)36-24(34)13-14-25(35)37-27)26(23)33(17-19-7-3-1-4-8-19)28(30,31)20-9-5-2-6-10-20/h1-12,32H,13-18H2
InChIKeyZETXKCCDTDQHEP-UHFFFAOYSA-N
XLogP5.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.97
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534877) is 9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.
What is the SMILES notation for 9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3N(Cc2ccccc2)C(F)(F)c2ccccc2)O1.
What is the InChIKey of 9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is ZETXKCCDTDQHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N2O4/c29-23-12-11-22-21(15-16-32-18-27(22)36-24(34)13-14-25(35)37-27)26(23)33(17-19-7-3-1-4-8-19)28(30,31)20-9-5-2-6-10-20/h1-12,32H,13-18H2.
What are the key properties of 9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 526.97 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[benzyl-[difluoro(phenyl)methyl]amino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).