7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

C25H21ClFN5O5 — CID 146463376

IUPAC7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
SMILESCc1c(-c2cc3cc(NC(=O)O[C@@H]4CCOC4)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CC(C#N)C2
InChIInChI=1S/C25H21ClFN5O5/c1-12-17(8-29-19-4-13(7-28)10-32(23(12)19)25(34)35)16-5-14-6-20(30-9-18(14)21(26)22(16)27)31-24(33)37-15-2-3-36-11-15/h5-6,8-9,13,15H,2-4,10-11H2,1H3,(H,34,35)(H,30,31,33)/t13?,15-/m1/s1
InChIKeyHHWKPFPTMAGGJM-AWKYBWMHSA-N
MW525.92 g/mol
LogP4.92
Rot. Bonds3

About 7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (PubChem CID 146463376) has the molecular formula C25H21ClFN5O5 and a molecular weight of 525.92 g/mol. Its IUPAC name is 7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.

Molecular Properties

Compound Name7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
PubChem CID146463376
Molecular FormulaC25H21ClFN5O5
Molecular Weight525.92 g/mol
Exact Mass525.12
IUPAC Name7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
SMILESCc1c(-c2cc3cc(NC(=O)O[C@@H]4CCOC4)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CC(C#N)C2
InChIInChI=1S/C25H21ClFN5O5/c1-12-17(8-29-19-4-13(7-28)10-32(23(12)19)25(34)35)16-5-14-6-20(30-9-18(14)21(26)22(16)27)31-24(33)37-15-2-3-36-11-15/h5-6,8-9,13,15H,2-4,10-11H2,1H3,(H,34,35)(H,30,31,33)/t13?,15-/m1/s1
InChIKeyHHWKPFPTMAGGJM-AWKYBWMHSA-N
XLogP4.92
TPSA137.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.92
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
The IUPAC name of 7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (CID 146463376) is 7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.
What is the SMILES notation for 7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
The canonical SMILES for 7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is Cc1c(-c2cc3cc(NC(=O)O[C@@H]4CCOC4)ncc3c(Cl)c2F)cnc2c1N(C(=O)O)CC(C#N)C2.
What is the InChIKey of 7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
The InChIKey is HHWKPFPTMAGGJM-AWKYBWMHSA-N. The full InChI is InChI=1S/C25H21ClFN5O5/c1-12-17(8-29-19-4-13(7-28)10-32(23(12)19)25(34)35)16-5-14-6-20(30-9-18(14)21(26)22(16)27)31-24(33)37-15-2-3-36-11-15/h5-6,8-9,13,15H,2-4,10-11H2,1H3,(H,34,35)(H,30,31,33)/t13?,15-/m1/s1.
What are the key properties of 7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid has a molecular weight of 525.92 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-chloro-7-fluoro-3-[[(3R)-oxolan-3-yl]oxycarbonylamino]isoquinolin-6-yl]-3-cyano-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 146463376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).