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

C28H27ClN2O4S — CID 140534863

IUPAC9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(SCc3ccccc3)cc2)O1
InChIInChI=1S/C28H27ClN2O4S/c29-24-11-10-23-22(14-15-30-18-28(23)34-25(32)12-13-26(33)35-28)27(24)31-16-19-6-8-21(9-7-19)36-17-20-4-2-1-3-5-20/h1-11,30-31H,12-18H2
InChIKeyJXIWEHDLVHQZLO-UHFFFAOYSA-N
MW523.05 g/mol
LogP5.42
Rot. Bonds6

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

9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534863) has the molecular formula C28H27ClN2O4S and a molecular weight of 523.05 g/mol. Its IUPAC name is 9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534863
Molecular FormulaC28H27ClN2O4S
Molecular Weight523.05 g/mol
Exact Mass522.14
IUPAC Name9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(SCc3ccccc3)cc2)O1
InChIInChI=1S/C28H27ClN2O4S/c29-24-11-10-23-22(14-15-30-18-28(23)34-25(32)12-13-26(33)35-28)27(24)31-16-19-6-8-21(9-7-19)36-17-20-4-2-1-3-5-20/h1-11,30-31H,12-18H2
InChIKeyJXIWEHDLVHQZLO-UHFFFAOYSA-N
XLogP5.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534863) is 9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.
What is the SMILES notation for 9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(SCc3ccccc3)cc2)O1.
What is the InChIKey of 9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is JXIWEHDLVHQZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4S/c29-24-11-10-23-22(14-15-30-18-28(23)34-25(32)12-13-26(33)35-28)27(24)31-16-19-6-8-21(9-7-19)36-17-20-4-2-1-3-5-20/h1-11,30-31H,12-18H2.
What are the key properties of 9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 523.05 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).