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

C25H24ClF5N2O5 — CID 140534843

IUPAC8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC(Oc1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H24ClF5N2O5/c1-14(24(27,28)25(29,30)31)36-16-4-2-15(3-5-16)12-33-22-17-10-11-32-13-23(18(17)6-7-19(22)26)37-20(34)8-9-21(35)38-23/h2-7,14,32-33H,8-13H2,1H3
InChIKeyBRVJIQBWSBQSCA-UHFFFAOYSA-N
MW562.92 g/mol
LogP5.10
Rot. Bonds6

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

8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534843) has the molecular formula C25H24ClF5N2O5 and a molecular weight of 562.92 g/mol. Its IUPAC name is 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534843
Molecular FormulaC25H24ClF5N2O5
Molecular Weight562.92 g/mol
Exact Mass562.13
IUPAC Name8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC(Oc1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H24ClF5N2O5/c1-14(24(27,28)25(29,30)31)36-16-4-2-15(3-5-16)12-33-22-17-10-11-32-13-23(18(17)6-7-19(22)26)37-20(34)8-9-21(35)38-23/h2-7,14,32-33H,8-13H2,1H3
InChIKeyBRVJIQBWSBQSCA-UHFFFAOYSA-N
XLogP5.10
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]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-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534843) is 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]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-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CC(Oc1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is BRVJIQBWSBQSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF5N2O5/c1-14(24(27,28)25(29,30)31)36-16-4-2-15(3-5-16)12-33-22-17-10-11-32-13-23(18(17)6-7-19(22)26)37-20(34)8-9-21(35)38-23/h2-7,14,32-33H,8-13H2,1H3.
What are the key properties of 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 562.92 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).