7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide

C23H23F2N3O5S — CID 176988710

IUPAC7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide
SMILESO=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc2ccc(C3CCC3)c(C(=O)NC3CC(F)(F)C3)c2[nH]c1=O
InChIInChI=1S/C23H23F2N3O5S/c24-23(25)9-15(10-23)27-22(31)18-16(12-2-1-3-12)5-4-13-8-17(21(30)28-19(13)18)20(29)26-14-6-7-34(32,33)11-14/h4-8,12,14-15H,1-3,9-11H2,(H,26,29)(H,27,31)(H,28,30)/t14-/m1/s1
InChIKeyNTTXKZSJTLSCQY-CQSZACIVSA-N
MW491.52 g/mol
LogP2.36
Rot. Bonds5

About 7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide

7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide (PubChem CID 176988710) has the molecular formula C23H23F2N3O5S and a molecular weight of 491.52 g/mol. Its IUPAC name is 7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide.

Molecular Properties

Compound Name7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide
PubChem CID176988710
Molecular FormulaC23H23F2N3O5S
Molecular Weight491.52 g/mol
Exact Mass491.13
IUPAC Name7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide
SMILESO=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc2ccc(C3CCC3)c(C(=O)NC3CC(F)(F)C3)c2[nH]c1=O
InChIInChI=1S/C23H23F2N3O5S/c24-23(25)9-15(10-23)27-22(31)18-16(12-2-1-3-12)5-4-13-8-17(21(30)28-19(13)18)20(29)26-14-6-7-34(32,33)11-14/h4-8,12,14-15H,1-3,9-11H2,(H,26,29)(H,27,31)(H,28,30)/t14-/m1/s1
InChIKeyNTTXKZSJTLSCQY-CQSZACIVSA-N
XLogP2.36
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
The IUPAC name of 7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide (CID 176988710) is 7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide.
What is the SMILES notation for 7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
The canonical SMILES for 7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide is O=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc2ccc(C3CCC3)c(C(=O)NC3CC(F)(F)C3)c2[nH]c1=O.
What is the InChIKey of 7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
The InChIKey is NTTXKZSJTLSCQY-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23F2N3O5S/c24-23(25)9-15(10-23)27-22(31)18-16(12-2-1-3-12)5-4-13-8-17(21(30)28-19(13)18)20(29)26-14-6-7-34(32,33)11-14/h4-8,12,14-15H,1-3,9-11H2,(H,26,29)(H,27,31)(H,28,30)/t14-/m1/s1.
What are the key properties of 7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide?
7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide has a molecular weight of 491.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyl-8-N-(3,3-difluorocyclobutyl)-3-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-1H-quinoline-3,8-dicarboxamide is sourced from PubChem (CID 176988710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).