6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one

C28H30ClFN4O2 — CID 58334721

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one
SMILESCc1cn([C@H](CO)C(C)(C)C)c2nc(NCc3ccccn3)c(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C28H30ClFN4O2/c1-17-15-34(23(16-35)28(2,3)4)27-21(25(17)36)13-19(12-18-8-7-10-22(29)24(18)30)26(33-27)32-14-20-9-5-6-11-31-20/h5-11,13,15,23,35H,12,14,16H2,1-4H3,(H,32,33)/t23-/m1/s1
InChIKeyOWQUDVVMTVIMPX-HSZRJFAPSA-N
MW509.03 g/mol
LogP5.67
Rot. Bonds7

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one (PubChem CID 58334721) has the molecular formula C28H30ClFN4O2 and a molecular weight of 509.03 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one
PubChem CID58334721
Molecular FormulaC28H30ClFN4O2
Molecular Weight509.03 g/mol
Exact Mass508.20
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one
SMILESCc1cn([C@H](CO)C(C)(C)C)c2nc(NCc3ccccn3)c(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C28H30ClFN4O2/c1-17-15-34(23(16-35)28(2,3)4)27-21(25(17)36)13-19(12-18-8-7-10-22(29)24(18)30)26(33-27)32-14-20-9-5-6-11-31-20/h5-11,13,15,23,35H,12,14,16H2,1-4H3,(H,32,33)/t23-/m1/s1
InChIKeyOWQUDVVMTVIMPX-HSZRJFAPSA-N
XLogP5.67
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.03
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one (CID 58334721) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one is Cc1cn([C@H](CO)C(C)(C)C)c2nc(NCc3ccccn3)c(Cc3cccc(Cl)c3F)cc2c1=O.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one?
The InChIKey is OWQUDVVMTVIMPX-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30ClFN4O2/c1-17-15-34(23(16-35)28(2,3)4)27-21(25(17)36)13-19(12-18-8-7-10-22(29)24(18)30)26(33-27)32-14-20-9-5-6-11-31-20/h5-11,13,15,23,35H,12,14,16H2,1-4H3,(H,32,33)/t23-/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one has a molecular weight of 509.03 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one is sourced from PubChem (CID 58334721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).