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

C28H24ClF2NO6S2 — CID 140534777

IUPAC8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCc2ccc(S(=O)(=O)Cc3ccc(F)cc3F)cc2)O1
InChIInChI=1S/C28H24ClF2NO6S2/c29-23-8-7-22-21(11-12-32-16-28(22)37-25(33)9-10-26(34)38-28)27(23)39-14-17-1-5-20(6-2-17)40(35,36)15-18-3-4-19(30)13-24(18)31/h1-8,13,32H,9-12,14-16H2
InChIKeyXEBXARNMAHHSAT-UHFFFAOYSA-N
MW608.08 g/mol
LogP5.06
Rot. Bonds6

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

8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534777) has the molecular formula C28H24ClF2NO6S2 and a molecular weight of 608.08 g/mol. Its IUPAC name is 8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534777
Molecular FormulaC28H24ClF2NO6S2
Molecular Weight608.08 g/mol
Exact Mass607.07
IUPAC Name8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCc2ccc(S(=O)(=O)Cc3ccc(F)cc3F)cc2)O1
InChIInChI=1S/C28H24ClF2NO6S2/c29-23-8-7-22-21(11-12-32-16-28(22)37-25(33)9-10-26(34)38-28)27(23)39-14-17-1-5-20(6-2-17)40(35,36)15-18-3-4-19(30)13-24(18)31/h1-8,13,32H,9-12,14-16H2
InChIKeyXEBXARNMAHHSAT-UHFFFAOYSA-N
XLogP5.06
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.08
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]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-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534777) is 8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]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-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCc2ccc(S(=O)(=O)Cc3ccc(F)cc3F)cc2)O1.
What is the InChIKey of 8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is XEBXARNMAHHSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2NO6S2/c29-23-8-7-22-21(11-12-32-16-28(22)37-25(33)9-10-26(34)38-28)27(23)39-14-17-1-5-20(6-2-17)40(35,36)15-18-3-4-19(30)13-24(18)31/h1-8,13,32H,9-12,14-16H2.
What are the key properties of 8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 608.08 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[[4-[(2,4-difluorophenyl)methylsulfonyl]phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).