(2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane

C20H25N5O2 — CID 176863660

IUPAC(2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane
SMILESCC(C)n1cc(-c2cc3ncccc3c(OC[C@@H]3CNCCCO3)n2)cn1
InChIInChI=1S/C20H25N5O2/c1-14(2)25-12-15(10-23-25)18-9-19-17(5-3-7-22-19)20(24-18)27-13-16-11-21-6-4-8-26-16/h3,5,7,9-10,12,14,16,21H,4,6,8,11,13H2,1-2H3/t16-/m0/s1
InChIKeyXMYJMSHBQJODQF-INIZCTEOSA-N
MW367.45 g/mol
LogP2.83
Rot. Bonds5

About (2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane

(2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane (PubChem CID 176863660) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane
PubChem CID176863660
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane
SMILESCC(C)n1cc(-c2cc3ncccc3c(OC[C@@H]3CNCCCO3)n2)cn1
InChIInChI=1S/C20H25N5O2/c1-14(2)25-12-15(10-23-25)18-9-19-17(5-3-7-22-19)20(24-18)27-13-16-11-21-6-4-8-26-16/h3,5,7,9-10,12,14,16,21H,4,6,8,11,13H2,1-2H3/t16-/m0/s1
InChIKeyXMYJMSHBQJODQF-INIZCTEOSA-N
XLogP2.83
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[7-[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]-1,6-naphthyridin-5-yl]oxymethyl]morpholine
CID 176863496
(2S)-2-[[7-(5-chlorothiophen-3-yl)-1,6-naphthyridin-5-yl]oxymethyl]morpholine
CID 176863568
(2S,6S)-2-tert-butyl-6-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]morpholine
CID 176863457
(2S,6R)-2-[[7-(1-tert-butylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-6-(difluoromethyl)morpholine
CID 176863436
(2S)-2-[[7-(1,2-thiazol-5-yl)-1,6-naphthyridin-5-yl]oxymethyl]morpholine
CID 176863511
(2S,4aR,7aS)-2-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine
CID 176863650
(6S)-6-[[7-[1-(2,2-difluoroethyl)pyrrol-3-yl]-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine
CID 176863402
(6S)-6-[[7-(1-cyclobutylpyrrol-3-yl)-1,6-naphthyridin-5-yl]oxymethyl]-2,2-dimethylmorpholine
CID 176863525
(5R)-5-[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]-1,3-oxazolidin-2-one
CID 58072003
2-[(3-propan-2-yloxy-2-pyridinyl)oxymethyl]morpholine
CID 114469138
N,N-dimethyl-5-[5-[[(2S)-morpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]pyridin-2-amine;hydrochloride
CID 66556886
7-(1-methylpyrazol-4-yl)-5-[[(3S)-piperidin-3-yl]methoxy]pyrido[3,4-b]pyrazine;hydrochloride
CID 86706998

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane?
The IUPAC name of (2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane (CID 176863660) is (2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane.
What is the SMILES notation for (2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane?
The canonical SMILES for (2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane is CC(C)n1cc(-c2cc3ncccc3c(OC[C@@H]3CNCCCO3)n2)cn1.
What is the InChIKey of (2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane?
The InChIKey is XMYJMSHBQJODQF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-14(2)25-12-15(10-23-25)18-9-19-17(5-3-7-22-19)20(24-18)27-13-16-11-21-6-4-8-26-16/h3,5,7,9-10,12,14,16,21H,4,6,8,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane?
(2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane has a molecular weight of 367.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-5-yl]oxymethyl]-1,4-oxazepane is sourced from PubChem (CID 176863660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).