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

C27H30ClNO6S — CID 140534768

IUPAC8-chloro-9-[[4-(3,3-dimethyl-2-oxobutoxy)phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC(C)(C)C(=O)COc1ccc(CSc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1
InChIInChI=1S/C27H30ClNO6S/c1-26(2,3)22(30)14-33-18-6-4-17(5-7-18)15-36-25-19-12-13-29-16-27(20(19)8-9-21(25)28)34-23(31)10-11-24(32)35-27/h4-9,29H,10-16H2,1-3H3
InChIKeyOKYMXTMZQAUGLY-UHFFFAOYSA-N
MW532.06 g/mol
LogP4.80
Rot. Bonds6

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

8-chloro-9-[[4-(3,3-dimethyl-2-oxobutoxy)phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534768) has the molecular formula C27H30ClNO6S and a molecular weight of 532.06 g/mol. Its IUPAC name is 8-chloro-9-[[4-(3,3-dimethyl-2-oxobutoxy)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-(3,3-dimethyl-2-oxobutoxy)phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534768
Molecular FormulaC27H30ClNO6S
Molecular Weight532.06 g/mol
Exact Mass531.15
IUPAC Name8-chloro-9-[[4-(3,3-dimethyl-2-oxobutoxy)phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC(C)(C)C(=O)COc1ccc(CSc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1
InChIInChI=1S/C27H30ClNO6S/c1-26(2,3)22(30)14-33-18-6-4-17(5-7-18)15-36-25-19-12-13-29-16-27(20(19)8-9-21(25)28)34-23(31)10-11-24(32)35-27/h4-9,29H,10-16H2,1-3H3
InChIKeyOKYMXTMZQAUGLY-UHFFFAOYSA-N
XLogP4.80
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.06
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-chloro-9-[[4-(3,3-dimethyl-2-oxobutoxy)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-(3,3-dimethyl-2-oxobutoxy)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-(3,3-dimethyl-2-oxobutoxy)phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534768) is 8-chloro-9-[[4-(3,3-dimethyl-2-oxobutoxy)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-(3,3-dimethyl-2-oxobutoxy)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-(3,3-dimethyl-2-oxobutoxy)phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CC(C)(C)C(=O)COc1ccc(CSc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1.
What is the InChIKey of 8-chloro-9-[[4-(3,3-dimethyl-2-oxobutoxy)phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is OKYMXTMZQAUGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO6S/c1-26(2,3)22(30)14-33-18-6-4-17(5-7-18)15-36-25-19-12-13-29-16-27(20(19)8-9-21(25)28)34-23(31)10-11-24(32)35-27/h4-9,29H,10-16H2,1-3H3.
What are the key properties of 8-chloro-9-[[4-(3,3-dimethyl-2-oxobutoxy)phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[4-(3,3-dimethyl-2-oxobutoxy)phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 532.06 g/mol, XLogP of 4.80, 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-(3,3-dimethyl-2-oxobutoxy)phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).