tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate

C20H18ClF2N3O3 — CID 89314738

IUPACtert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate
SMILESCc1cc(=O)c2ccc(Cl)nc2n1-c1cc(NC(=O)OC(C)(C)C)c(F)cc1F
InChIInChI=1S/C20H18ClF2N3O3/c1-10-7-16(27)11-5-6-17(21)25-18(11)26(10)15-9-14(12(22)8-13(15)23)24-19(28)29-20(2,3)4/h5-9H,1-4H3,(H,24,28)
InChIKeyTZWMIHQBOXIVEA-UHFFFAOYSA-N
MW421.83 g/mol
LogP4.97
Rot. Bonds2

About tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate

tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate (PubChem CID 89314738) has the molecular formula C20H18ClF2N3O3 and a molecular weight of 421.83 g/mol. Its IUPAC name is tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate
PubChem CID89314738
Molecular FormulaC20H18ClF2N3O3
Molecular Weight421.83 g/mol
Exact Mass421.10
IUPAC Nametert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate
SMILESCc1cc(=O)c2ccc(Cl)nc2n1-c1cc(NC(=O)OC(C)(C)C)c(F)cc1F
InChIInChI=1S/C20H18ClF2N3O3/c1-10-7-16(27)11-5-6-17(21)25-18(11)26(10)15-9-14(12(22)8-13(15)23)24-19(28)29-20(2,3)4/h5-9H,1-4H3,(H,24,28)
InChIKeyTZWMIHQBOXIVEA-UHFFFAOYSA-N
XLogP4.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate with MolForge

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Related Compounds

1-(5-amino-2,3,4-trifluorophenyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1,8-naphthyridin-4-one;tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,3,4-trifluorophenyl]carbamate
CID 158901228
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
CID 130520747
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(2-fluoro-4-hydroxy-5-methoxyphenyl)carbamate
CID 133080787
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
tert-butyl N-(1,2-dimethylindol-7-yl)carbamate
CID 174933976

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate (CID 89314738) is tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate is Cc1cc(=O)c2ccc(Cl)nc2n1-c1cc(NC(=O)OC(C)(C)C)c(F)cc1F.
What is the InChIKey of tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate?
The InChIKey is TZWMIHQBOXIVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3/c1-10-7-16(27)11-5-6-17(21)25-18(11)26(10)15-9-14(12(22)8-13(15)23)24-19(28)29-20(2,3)4/h5-9H,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate?
tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate has a molecular weight of 421.83 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate is sourced from PubChem (CID 89314738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).