4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide

C20H14ClF4N3O2 — CID 166526795

IUPAC4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide
SMILESCN(C(=O)c1cc(F)c(Cl)c(F)c1)[C@@H]1CNCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C20H14ClF4N3O2/c1-28(20(30)8-2-13(24)18(21)14(25)3-8)16-7-26-6-15-17(16)9-4-11(22)12(23)5-10(9)19(29)27-15/h2-5,16,26H,6-7H2,1H3,(H,27,29)/t16-/m1/s1
InChIKeyNBQTZVJLBMMLDC-MRXNPFEDSA-N
MW439.80 g/mol
LogP3.65
Rot. Bonds2

About 4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide

4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide (PubChem CID 166526795) has the molecular formula C20H14ClF4N3O2 and a molecular weight of 439.80 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide
PubChem CID166526795
Molecular FormulaC20H14ClF4N3O2
Molecular Weight439.80 g/mol
Exact Mass439.07
IUPAC Name4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide
SMILESCN(C(=O)c1cc(F)c(Cl)c(F)c1)[C@@H]1CNCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C20H14ClF4N3O2/c1-28(20(30)8-2-13(24)18(21)14(25)3-8)16-7-26-6-15-17(16)9-4-11(22)12(23)5-10(9)19(29)27-15/h2-5,16,26H,6-7H2,1H3,(H,27,29)/t16-/m1/s1
InChIKeyNBQTZVJLBMMLDC-MRXNPFEDSA-N
XLogP3.65
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.80
LogP ≤ 53.65
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-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide (CID 166526795) is 4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide is CN(C(=O)c1cc(F)c(Cl)c(F)c1)[C@@H]1CNCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of 4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide?
The InChIKey is NBQTZVJLBMMLDC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H14ClF4N3O2/c1-28(20(30)8-2-13(24)18(21)14(25)3-8)16-7-26-6-15-17(16)9-4-11(22)12(23)5-10(9)19(29)27-15/h2-5,16,26H,6-7H2,1H3,(H,27,29)/t16-/m1/s1.
What are the key properties of 4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide?
4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide has a molecular weight of 439.80 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 166526795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).