tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate

C29H23F3N4O3 — CID 155249657

IUPACtert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C29H23F3N4O3/c1-28(2,3)39-27(38)35-24-11-8-18(15-34-24)17-7-10-23-22(13-17)26-19(16-33-23)9-12-25(37)36(26)21-6-4-5-20(14-21)29(30,31)32/h4-16H,1-3H3,(H,34,35,38)
InChIKeySHTKCSCLZIEQKS-UHFFFAOYSA-N
MW532.52 g/mol
LogP6.97
Rot. Bonds3

About tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate

tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate (PubChem CID 155249657) has the molecular formula C29H23F3N4O3 and a molecular weight of 532.52 g/mol. Its IUPAC name is tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate
PubChem CID155249657
Molecular FormulaC29H23F3N4O3
Molecular Weight532.52 g/mol
Exact Mass532.17
IUPAC Nametert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C29H23F3N4O3/c1-28(2,3)39-27(38)35-24-11-8-18(15-34-24)17-7-10-23-22(13-17)26-19(16-33-23)9-12-25(37)36(26)21-6-4-5-20(14-21)29(30,31)32/h4-16H,1-3H3,(H,34,35,38)
InChIKeySHTKCSCLZIEQKS-UHFFFAOYSA-N
XLogP6.97
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate (CID 155249657) is tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate?
The InChIKey is SHTKCSCLZIEQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O3/c1-28(2,3)39-27(38)35-24-11-8-18(15-34-24)17-7-10-23-22(13-17)26-19(16-33-23)9-12-25(37)36(26)21-6-4-5-20(14-21)29(30,31)32/h4-16H,1-3H3,(H,34,35,38).
What are the key properties of tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate has a molecular weight of 532.52 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 155249657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).