8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C26H27ClN2O5S — CID 140534796

IUPAC8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCCCN2C(=O)CCc3ccccc32)O1
InChIInChI=1S/C26H27ClN2O5S/c27-20-8-7-19-18(12-13-28-16-26(19)33-23(31)10-11-24(32)34-26)25(20)35-15-3-14-29-21-5-2-1-4-17(21)6-9-22(29)30/h1-2,4-5,7-8,28H,3,6,9-16H2
InChIKeyGPYHXJBWDRFXMM-UHFFFAOYSA-N
MW515.03 g/mol
LogP3.98
Rot. Bonds5

About 8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534796) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is 8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534796
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Name8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCCCN2C(=O)CCc3ccccc32)O1
InChIInChI=1S/C26H27ClN2O5S/c27-20-8-7-19-18(12-13-28-16-26(19)33-23(31)10-11-24(32)34-26)25(20)35-15-3-14-29-21-5-2-1-4-17(21)6-9-22(29)30/h1-2,4-5,7-8,28H,3,6,9-16H2
InChIKeyGPYHXJBWDRFXMM-UHFFFAOYSA-N
XLogP3.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534796) is 8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]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-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCCCN2C(=O)CCc3ccccc32)O1.
What is the InChIKey of 8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is GPYHXJBWDRFXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c27-20-8-7-19-18(12-13-28-16-26(19)33-23(31)10-11-24(32)34-26)25(20)35-15-3-14-29-21-5-2-1-4-17(21)6-9-22(29)30/h1-2,4-5,7-8,28H,3,6,9-16H2.
What are the key properties of 8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 515.03 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).