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

C27H29ClN2O5S — CID 140534915

IUPAC8-chloro-9-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCCCCN2C(=O)CCc3ccccc32)O1
InChIInChI=1S/C27H29ClN2O5S/c28-21-9-8-20-19(13-14-29-17-27(20)34-24(32)11-12-25(33)35-27)26(21)36-16-4-3-15-30-22-6-2-1-5-18(22)7-10-23(30)31/h1-2,5-6,8-9,29H,3-4,7,10-17H2
InChIKeyRZPWCQWNOZEKFT-UHFFFAOYSA-N
MW529.06 g/mol
LogP4.37
Rot. Bonds6

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

8-chloro-9-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534915) has the molecular formula C27H29ClN2O5S and a molecular weight of 529.06 g/mol. Its IUPAC name is 8-chloro-9-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534915
Molecular FormulaC27H29ClN2O5S
Molecular Weight529.06 g/mol
Exact Mass528.15
IUPAC Name8-chloro-9-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCCCCN2C(=O)CCc3ccccc32)O1
InChIInChI=1S/C27H29ClN2O5S/c28-21-9-8-20-19(13-14-29-17-27(20)34-24(32)11-12-25(33)35-27)26(21)36-16-4-3-15-30-22-6-2-1-5-18(22)7-10-23(30)31/h1-2,5-6,8-9,29H,3-4,7,10-17H2
InChIKeyRZPWCQWNOZEKFT-UHFFFAOYSA-N
XLogP4.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]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-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534915) is 8-chloro-9-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]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-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]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-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCCCCN2C(=O)CCc3ccccc32)O1.
What is the InChIKey of 8-chloro-9-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is RZPWCQWNOZEKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5S/c28-21-9-8-20-19(13-14-29-17-27(20)34-24(32)11-12-25(33)35-27)26(21)36-16-4-3-15-30-22-6-2-1-5-18(22)7-10-23(30)31/h1-2,5-6,8-9,29H,3-4,7,10-17H2.
What are the key properties of 8-chloro-9-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 529.06 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).