9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one

C19H22F3N3O — CID 19895514

IUPAC9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCCCN1Cc2nc3c(CCC(C)C(F)(F)F)cccc3c(N)c2C1=O
InChIInChI=1S/C19H22F3N3O/c1-3-9-25-10-14-15(18(25)26)16(23)13-6-4-5-12(17(13)24-14)8-7-11(2)19(20,21)22/h4-6,11H,3,7-10H2,1-2H3,(H2,23,24)
InChIKeyRXBJNXSKSFOCCG-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.31
Rot. Bonds5

About 9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one

9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 19895514) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is 9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID19895514
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCCCN1Cc2nc3c(CCC(C)C(F)(F)F)cccc3c(N)c2C1=O
InChIInChI=1S/C19H22F3N3O/c1-3-9-25-10-14-15(18(25)26)16(23)13-6-4-5-12(17(13)24-14)8-7-11(2)19(20,21)22/h4-6,11H,3,7-10H2,1-2H3,(H2,23,24)
InChIKeyRXBJNXSKSFOCCG-UHFFFAOYSA-N
XLogP4.31
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one (CID 19895514) is 9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one is CCCN1Cc2nc3c(CCC(C)C(F)(F)F)cccc3c(N)c2C1=O.
What is the InChIKey of 9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is RXBJNXSKSFOCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-3-9-25-10-14-15(18(25)26)16(23)13-6-4-5-12(17(13)24-14)8-7-11(2)19(20,21)22/h4-6,11H,3,7-10H2,1-2H3,(H2,23,24).
What are the key properties of 9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 365.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-propyl-5-(4,4,4-trifluoro-3-methylbutyl)-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 19895514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).