N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H15ClF5N3O3 — CID 174313731

IUPACN-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C1CCc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2N1)C(=O)NC3c1cc(F)ccc1Cl
InChIInChI=1S/C25H15ClF5N3O3/c26-16-3-2-13(27)9-15(16)22-19-17(7-10-1-4-18(35)33-21(10)20(19)24(37)34-22)32-23(36)11-5-12(25(29,30)31)8-14(28)6-11/h2-3,5-9,22H,1,4H2,(H,32,36)(H,33,35)(H,34,37)
InChIKeyXSJROSABTRMHHR-UHFFFAOYSA-N
MW535.86 g/mol
LogP5.61
Rot. Bonds3

About N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 174313731) has the molecular formula C25H15ClF5N3O3 and a molecular weight of 535.86 g/mol. Its IUPAC name is N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID174313731
Molecular FormulaC25H15ClF5N3O3
Molecular Weight535.86 g/mol
Exact Mass535.07
IUPAC NameN-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C1CCc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2N1)C(=O)NC3c1cc(F)ccc1Cl
InChIInChI=1S/C25H15ClF5N3O3/c26-16-3-2-13(27)9-15(16)22-19-17(7-10-1-4-18(35)33-21(10)20(19)24(37)34-22)32-23(36)11-5-12(25(29,30)31)8-14(28)6-11/h2-3,5-9,22H,1,4H2,(H,32,36)(H,33,35)(H,34,37)
InChIKeyXSJROSABTRMHHR-UHFFFAOYSA-N
XLogP5.61
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.86
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 174313731) is N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C1CCc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2N1)C(=O)NC3c1cc(F)ccc1Cl.
What is the InChIKey of N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is XSJROSABTRMHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF5N3O3/c26-16-3-2-13(27)9-15(16)22-19-17(7-10-1-4-18(35)33-21(10)20(19)24(37)34-22)32-23(36)11-5-12(25(29,30)31)8-14(28)6-11/h2-3,5-9,22H,1,4H2,(H,32,36)(H,33,35)(H,34,37).
What are the key properties of N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 535.86 g/mol, XLogP of 5.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 174313731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).