N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide

C25H18F3N3O — CID 11235849

IUPACN-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide
SMILESO=C(Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2)c1c(F)ccc(F)c1F
InChIInChI=1S/C25H18F3N3O/c26-18-10-11-19(27)22(28)21(18)25(32)30-23-16-8-4-5-9-20(16)29-24-17(23)12-13-31(24)14-15-6-2-1-3-7-15/h1-11H,12-14H2,(H,29,30,32)
InChIKeyHPAYMJNJUUZFNW-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.47
Rot. Bonds4

About N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide

N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide (PubChem CID 11235849) has the molecular formula C25H18F3N3O and a molecular weight of 433.43 g/mol. Its IUPAC name is N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide
PubChem CID11235849
Molecular FormulaC25H18F3N3O
Molecular Weight433.43 g/mol
Exact Mass433.14
IUPAC NameN-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide
SMILESO=C(Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2)c1c(F)ccc(F)c1F
InChIInChI=1S/C25H18F3N3O/c26-18-10-11-19(27)22(28)21(18)25(32)30-23-16-8-4-5-9-20(16)29-24-17(23)12-13-31(24)14-15-6-2-1-3-7-15/h1-11H,12-14H2,(H,29,30,32)
InChIKeyHPAYMJNJUUZFNW-UHFFFAOYSA-N
XLogP5.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide?
The IUPAC name of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide (CID 11235849) is N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide.
What is the SMILES notation for N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide?
The canonical SMILES for N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide is O=C(Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2)c1c(F)ccc(F)c1F.
What is the InChIKey of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide?
The InChIKey is HPAYMJNJUUZFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O/c26-18-10-11-19(27)22(28)21(18)25(32)30-23-16-8-4-5-9-20(16)29-24-17(23)12-13-31(24)14-15-6-2-1-3-7-15/h1-11H,12-14H2,(H,29,30,32).
What are the key properties of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide?
N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide has a molecular weight of 433.43 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2,3,6-trifluorobenzamide is sourced from PubChem (CID 11235849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).