ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate

C22H22FN3O2 — CID 10091114

IUPACethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(F)cc1)CCCC3
InChIInChI=1S/C22H22FN3O2/c1-3-28-22(27)17-12(2)25-21-19(18(17)13-8-10-14(23)11-9-13)20(24)15-6-4-5-7-16(15)26-21/h8-11H,3-7H2,1-2H3,(H2,24,25,26)
InChIKeyDFIMEOJDEVLTMM-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.38
Rot. Bonds3

About ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate

ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 10091114) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID10091114
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Nameethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(F)cc1)CCCC3
InChIInChI=1S/C22H22FN3O2/c1-3-28-22(27)17-12(2)25-21-19(18(17)13-8-10-14(23)11-9-13)20(24)15-6-4-5-7-16(15)26-21/h8-11H,3-7H2,1-2H3,(H2,24,25,26)
InChIKeyDFIMEOJDEVLTMM-UHFFFAOYSA-N
XLogP4.38
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate (CID 10091114) is ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate is CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(F)cc1)CCCC3.
What is the InChIKey of ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is DFIMEOJDEVLTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-3-28-22(27)17-12(2)25-21-19(18(17)13-8-10-14(23)11-9-13)20(24)15-6-4-5-7-16(15)26-21/h8-11H,3-7H2,1-2H3,(H2,24,25,26).
What are the key properties of ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-(4-fluorophenyl)-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 10091114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).