tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate

C20H23ClFN3O2 — CID 175910597

IUPACtert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(NCc3ccc(Cl)cc3F)nc2C1
InChIInChI=1S/C20H23ClFN3O2/c1-20(2,3)27-19(26)25-9-8-13-5-7-18(24-17(13)12-25)23-11-14-4-6-15(21)10-16(14)22/h4-7,10H,8-9,11-12H2,1-3H3,(H,23,24)
InChIKeyTXKBVEATOAUKLX-UHFFFAOYSA-N
MW391.87 g/mol
LogP4.78
Rot. Bonds3

About tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate

tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate (PubChem CID 175910597) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
PubChem CID175910597
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Nametert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(NCc3ccc(Cl)cc3F)nc2C1
InChIInChI=1S/C20H23ClFN3O2/c1-20(2,3)27-19(26)25-9-8-13-5-7-18(24-17(13)12-25)23-11-14-4-6-15(21)10-16(14)22/h4-7,10H,8-9,11-12H2,1-3H3,(H,23,24)
InChIKeyTXKBVEATOAUKLX-UHFFFAOYSA-N
XLogP4.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[(4-chloro-2-fluorophenyl)methylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431994
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 2-[4-[2-(4-chloro-2-fluorophenyl)-1-fluoroethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618762
1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 70918383
tert-butyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24649996
tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 69002539
tert-butyl 3,4-dihydro-1H-pyrido[3,4-b][1,7]naphthyridine-2-carboxylate
CID 146330523
tert-butyl 8-chloro-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylate
CID 155662856
tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 167388900
tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 169287874
tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172835767
tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155090480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
The IUPAC name of tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate (CID 175910597) is tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(NCc3ccc(Cl)cc3F)nc2C1.
What is the InChIKey of tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
The InChIKey is TXKBVEATOAUKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2/c1-20(2,3)27-19(26)25-9-8-13-5-7-18(24-17(13)12-25)23-11-14-4-6-15(21)10-16(14)22/h4-7,10H,8-9,11-12H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate has a molecular weight of 391.87 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chloro-2-fluorophenyl)methylamino]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate is sourced from PubChem (CID 175910597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).