7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

C20H18ClFN4O3 — CID 146463350

IUPAC7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
SMILESCc1c(-c2cc3cc(N)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CC(CO)C2
InChIInChI=1S/C20H18ClFN4O3/c1-9-13(5-24-15-2-10(8-27)7-26(19(9)15)20(28)29)12-3-11-4-16(23)25-6-14(11)17(21)18(12)22/h3-6,10,27H,2,7-8H2,1H3,(H2,23,25)(H,28,29)
InChIKeyPATAYNFBXPDDFM-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.63
Rot. Bonds2

About 7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (PubChem CID 146463350) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is 7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.

Molecular Properties

Compound Name7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
PubChem CID146463350
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC Name7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
SMILESCc1c(-c2cc3cc(N)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CC(CO)C2
InChIInChI=1S/C20H18ClFN4O3/c1-9-13(5-24-15-2-10(8-27)7-26(19(9)15)20(28)29)12-3-11-4-16(23)25-6-14(11)17(21)18(12)22/h3-6,10,27H,2,7-8H2,1H3,(H2,23,25)(H,28,29)
InChIKeyPATAYNFBXPDDFM-UHFFFAOYSA-N
XLogP3.63
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
The IUPAC name of 7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (CID 146463350) is 7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.
What is the SMILES notation for 7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
The canonical SMILES for 7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is Cc1c(-c2cc3cc(N)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CC(CO)C2.
What is the InChIKey of 7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
The InChIKey is PATAYNFBXPDDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c1-9-13(5-24-15-2-10(8-27)7-26(19(9)15)20(28)29)12-3-11-4-16(23)25-6-14(11)17(21)18(12)22/h3-6,10,27H,2,7-8H2,1H3,(H2,23,25)(H,28,29).
What are the key properties of 7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid has a molecular weight of 416.84 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-8-chloro-7-fluoroisoquinolin-6-yl)-3-(hydroxymethyl)-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 146463350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).