3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C30H19F3N2O5 — CID 12993027

IUPAC3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C30H19F3N2O5/c31-30(32,33)18-5-3-4-16(12-18)22-10-11-24(40-22)29(37)35-14-20-26(34-21-7-2-1-6-19(21)28(20)36)27(35)17-8-9-23-25(13-17)39-15-38-23/h1-13,27H,14-15H2,(H,34,36)
InChIKeyDTVQHOVWOLPNJL-UHFFFAOYSA-N
MW544.49 g/mol
LogP6.28
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 12993027) has the molecular formula C30H19F3N2O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID12993027
Molecular FormulaC30H19F3N2O5
Molecular Weight544.49 g/mol
Exact Mass544.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C30H19F3N2O5/c31-30(32,33)18-5-3-4-16(12-18)22-10-11-24(40-22)29(37)35-14-20-26(34-21-7-2-1-6-19(21)28(20)36)27(35)17-8-9-23-25(13-17)39-15-38-23/h1-13,27H,14-15H2,(H,34,36)
InChIKeyDTVQHOVWOLPNJL-UHFFFAOYSA-N
XLogP6.28
TPSA84.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-2-[5-(4-nitro-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10994934
3-Benzo[1,3]dioxol-5-yl-2-{5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-furan-2-carbonyl}-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11039211
4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-benzoic acid methyl ester
CID 11092703
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxy-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11145432
3-Benzo[1,3]dioxol-5-yl-2-(6-hydroxy-benzofuran-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11812647
N-{4-[5-(3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carbonyl)-furan-2-yl]-phenyl}-methanesulfonamide
CID 10030897
3-Benzo[1,3]dioxol-5-yl-2-{5-[4-(4-methyl-piperazine-1-carbonyl)-phenyl]-furan-2-carbonyl}-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10145438
3-Benzo[1,3]dioxol-5-yl-2-[5-(3-hydroxymethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10929261
3-Benzo[1,3]dioxol-5-yl-2-(5-thiophen-3-yl-furan-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 10939795
3-Benzo[1,3]dioxol-5-yl-2-(5-pyridin-4-yl-furan-2-carbonyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11123630
3-Benzo[1,3]dioxol-5-yl-2-[5-(4-hydroxymethyl-phenyl)-furan-2-carbonyl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11145600
3-Benzo[1,3]dioxol-5-yl-2-(3-phenyl-acryloyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11212743

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 12993027) is 3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1Cc2c([nH]c3ccccc3c2=O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is DTVQHOVWOLPNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N2O5/c31-30(32,33)18-5-3-4-16(12-18)22-10-11-24(40-22)29(37)35-14-20-26(34-21-7-2-1-6-19(21)28(20)36)27(35)17-8-9-23-25(13-17)39-15-38-23/h1-13,27H,14-15H2,(H,34,36).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 544.49 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 12993027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).