[8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone

C28H28ClN5O4S — CID 171677909

IUPAC[8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone
SMILESO=C(c1ncn2c1CNS(=O)(=O)c1ccccc1-2)N1CC2CCC(C1)N2C(=O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C28H28ClN5O4S/c29-19-8-6-18(7-9-19)28(12-3-13-28)27(36)34-20-10-11-21(34)16-32(15-20)26(35)25-23-14-31-39(37,38)24-5-2-1-4-22(24)33(23)17-30-25/h1-2,4-9,17,20-21,31H,3,10-16H2
InChIKeyOAEPINMDHZOKEH-UHFFFAOYSA-N
MW566.08 g/mol
LogP3.25
Rot. Bonds3

About [8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone

[8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone (PubChem CID 171677909) has the molecular formula C28H28ClN5O4S and a molecular weight of 566.08 g/mol. Its IUPAC name is [8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone.

Molecular Properties

Compound Name[8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone
PubChem CID171677909
Molecular FormulaC28H28ClN5O4S
Molecular Weight566.08 g/mol
Exact Mass565.16
IUPAC Name[8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone
SMILESO=C(c1ncn2c1CNS(=O)(=O)c1ccccc1-2)N1CC2CCC(C1)N2C(=O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C28H28ClN5O4S/c29-19-8-6-18(7-9-19)28(12-3-13-28)27(36)34-20-10-11-21(34)16-32(15-20)26(35)25-23-14-31-39(37,38)24-5-2-1-4-22(24)33(23)17-30-25/h1-2,4-9,17,20-21,31H,3,10-16H2
InChIKeyOAEPINMDHZOKEH-UHFFFAOYSA-N
XLogP3.25
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.08
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone?
The IUPAC name of [8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone (CID 171677909) is [8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone.
What is the SMILES notation for [8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone?
The canonical SMILES for [8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone is O=C(c1ncn2c1CNS(=O)(=O)c1ccccc1-2)N1CC2CCC(C1)N2C(=O)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of [8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone?
The InChIKey is OAEPINMDHZOKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4S/c29-19-8-6-18(7-9-19)28(12-3-13-28)27(36)34-20-10-11-21(34)16-32(15-20)26(35)25-23-14-31-39(37,38)24-5-2-1-4-22(24)33(23)17-30-25/h1-2,4-9,17,20-21,31H,3,10-16H2.
What are the key properties of [8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone?
[8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone has a molecular weight of 566.08 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-(6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl)methanone is sourced from PubChem (CID 171677909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).