7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one

C15H12ClF3N2O2 — CID 53337549

IUPAC7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one
SMILESCc1c(Cl)ccc2c(=O)c3c([nH]c12)CCN(C(=O)C(F)(F)F)C3
InChIInChI=1S/C15H12ClF3N2O2/c1-7-10(16)3-2-8-12(7)20-11-4-5-21(6-9(11)13(8)22)14(23)15(17,18)19/h2-3H,4-6H2,1H3,(H,20,22)
InChIKeyNEINMRWSCVQBKY-UHFFFAOYSA-N
MW344.72 g/mol
LogP2.94
Rot. Bonds

About 7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one

7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one (PubChem CID 53337549) has the molecular formula C15H12ClF3N2O2 and a molecular weight of 344.72 g/mol. Its IUPAC name is 7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one.

Molecular Properties

Compound Name7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one
PubChem CID53337549
Molecular FormulaC15H12ClF3N2O2
Molecular Weight344.72 g/mol
Exact Mass344.05
IUPAC Name7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one
SMILESCc1c(Cl)ccc2c(=O)c3c([nH]c12)CCN(C(=O)C(F)(F)F)C3
InChIInChI=1S/C15H12ClF3N2O2/c1-7-10(16)3-2-8-12(7)20-11-4-5-21(6-9(11)13(8)22)14(23)15(17,18)19/h2-3H,4-6H2,1H3,(H,20,22)
InChIKeyNEINMRWSCVQBKY-UHFFFAOYSA-N
XLogP2.94
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one?
The IUPAC name of 7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one (CID 53337549) is 7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one.
What is the SMILES notation for 7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one?
The canonical SMILES for 7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one is Cc1c(Cl)ccc2c(=O)c3c([nH]c12)CCN(C(=O)C(F)(F)F)C3.
What is the InChIKey of 7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one?
The InChIKey is NEINMRWSCVQBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O2/c1-7-10(16)3-2-8-12(7)20-11-4-5-21(6-9(11)13(8)22)14(23)15(17,18)19/h2-3H,4-6H2,1H3,(H,20,22).
What are the key properties of 7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one?
7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one has a molecular weight of 344.72 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methyl-2-(2,2,2-trifluoroacetyl)-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-10-one is sourced from PubChem (CID 53337549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).