6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one

C22H25ClN4O — CID 89162091

IUPAC6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one
SMILESCc1cc(Nc2nc(Cl)cc3cc[nH]c(=O)c23)ccc1N1CCCC[C@H](C)C1
InChIInChI=1S/C22H25ClN4O/c1-14-5-3-4-10-27(13-14)18-7-6-17(11-15(18)2)25-21-20-16(12-19(23)26-21)8-9-24-22(20)28/h6-9,11-12,14H,3-5,10,13H2,1-2H3,(H,24,28)(H,25,26)/t14-/m0/s1
InChIKeyYJFBJFBMXMGYTK-AWEZNQCLSA-N
MW396.92 g/mol
LogP5.25
Rot. Bonds3

About 6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one

6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 89162091) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one
PubChem CID89162091
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one
SMILESCc1cc(Nc2nc(Cl)cc3cc[nH]c(=O)c23)ccc1N1CCCC[C@H](C)C1
InChIInChI=1S/C22H25ClN4O/c1-14-5-3-4-10-27(13-14)18-7-6-17(11-15(18)2)25-21-20-16(12-19(23)26-21)8-9-24-22(20)28/h6-9,11-12,14H,3-5,10,13H2,1-2H3,(H,24,28)(H,25,26)/t14-/m0/s1
InChIKeyYJFBJFBMXMGYTK-AWEZNQCLSA-N
XLogP5.25
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one (CID 89162091) is 6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one is Cc1cc(Nc2nc(Cl)cc3cc[nH]c(=O)c23)ccc1N1CCCC[C@H](C)C1.
What is the InChIKey of 6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is YJFBJFBMXMGYTK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-14-5-3-4-10-27(13-14)18-7-6-17(11-15(18)2)25-21-20-16(12-19(23)26-21)8-9-24-22(20)28/h6-9,11-12,14H,3-5,10,13H2,1-2H3,(H,24,28)(H,25,26)/t14-/m0/s1.
What are the key properties of 6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one?
6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 396.92 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[3-methyl-4-[(3S)-3-methylazepan-1-yl]anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 89162091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).