4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide

C20H15ClF3N3O2 — CID 166526750

IUPAC4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cc(F)c(Cl)c(F)c1)[C@H]1CNCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C20H15ClF3N3O2/c1-27(20(29)9-4-13(23)18(21)14(24)5-9)16-8-25-7-15-17(16)11-3-2-10(22)6-12(11)19(28)26-15/h2-6,16,25H,7-8H2,1H3,(H,26,28)/t16-/m0/s1
InChIKeyVWSLHYPLKWPTMM-INIZCTEOSA-N
MW421.81 g/mol
LogP3.52
Rot. Bonds2

About 4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide

4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide (PubChem CID 166526750) has the molecular formula C20H15ClF3N3O2 and a molecular weight of 421.81 g/mol. Its IUPAC name is 4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide
PubChem CID166526750
Molecular FormulaC20H15ClF3N3O2
Molecular Weight421.81 g/mol
Exact Mass421.08
IUPAC Name4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cc(F)c(Cl)c(F)c1)[C@H]1CNCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C20H15ClF3N3O2/c1-27(20(29)9-4-13(23)18(21)14(24)5-9)16-8-25-7-15-17(16)11-3-2-10(22)6-12(11)19(28)26-15/h2-6,16,25H,7-8H2,1H3,(H,26,28)/t16-/m0/s1
InChIKeyVWSLHYPLKWPTMM-INIZCTEOSA-N
XLogP3.52
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide?
The IUPAC name of 4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide (CID 166526750) is 4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide is CN(C(=O)c1cc(F)c(Cl)c(F)c1)[C@H]1CNCc2[nH]c(=O)c3cc(F)ccc3c21.
What is the InChIKey of 4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide?
The InChIKey is VWSLHYPLKWPTMM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2/c1-27(20(29)9-4-13(23)18(21)14(24)5-9)16-8-25-7-15-17(16)11-3-2-10(22)6-12(11)19(28)26-15/h2-6,16,25H,7-8H2,1H3,(H,26,28)/t16-/m0/s1.
What are the key properties of 4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide?
4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide has a molecular weight of 421.81 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-difluoro-N-[(1R)-8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 166526750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).