7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde

C15H20FN3O4S — CID 170110731

IUPAC7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde
SMILESC[C@@H]1COCCN1c1nc(F)c(C=O)c2c1CCCN2S(C)(=O)=O
InChIInChI=1S/C15H20FN3O4S/c1-10-9-23-7-6-18(10)15-11-4-3-5-19(24(2,21)22)13(11)12(8-20)14(16)17-15/h8,10H,3-7,9H2,1-2H3/t10-/m1/s1
InChIKeyDOEPKRNHALTZTR-SNVBAGLBSA-N
MW357.41 g/mol
LogP0.97
Rot. Bonds3

About 7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde

7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde (PubChem CID 170110731) has the molecular formula C15H20FN3O4S and a molecular weight of 357.41 g/mol. Its IUPAC name is 7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde
PubChem CID170110731
Molecular FormulaC15H20FN3O4S
Molecular Weight357.41 g/mol
Exact Mass357.12
IUPAC Name7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde
SMILESC[C@@H]1COCCN1c1nc(F)c(C=O)c2c1CCCN2S(C)(=O)=O
InChIInChI=1S/C15H20FN3O4S/c1-10-9-23-7-6-18(10)15-11-4-3-5-19(24(2,21)22)13(11)12(8-20)14(16)17-15/h8,10H,3-7,9H2,1-2H3/t10-/m1/s1
InChIKeyDOEPKRNHALTZTR-SNVBAGLBSA-N
XLogP0.97
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde?
The IUPAC name of 7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde (CID 170110731) is 7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde.
What is the SMILES notation for 7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde?
The canonical SMILES for 7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde is C[C@@H]1COCCN1c1nc(F)c(C=O)c2c1CCCN2S(C)(=O)=O.
What is the InChIKey of 7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde?
The InChIKey is DOEPKRNHALTZTR-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20FN3O4S/c1-10-9-23-7-6-18(10)15-11-4-3-5-19(24(2,21)22)13(11)12(8-20)14(16)17-15/h8,10H,3-7,9H2,1-2H3/t10-/m1/s1.
What are the key properties of 7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde?
7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde has a molecular weight of 357.41 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-3,4-dihydro-2H-1,6-naphthyridine-8-carbaldehyde is sourced from PubChem (CID 170110731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).