2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide

C22H22ClN3O4 — CID 161448464

IUPAC2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide
SMILESO=C(NCC1CCOCC1)c1cc(OCC2=Nc3cnccc3C(=O)C2)ccc1Cl
InChIInChI=1S/C22H22ClN3O4/c23-19-2-1-16(10-18(19)22(28)25-11-14-4-7-29-8-5-14)30-13-15-9-21(27)17-3-6-24-12-20(17)26-15/h1-3,6,10,12,14H,4-5,7-9,11,13H2,(H,25,28)
InChIKeyWAFBCNACPJWJBI-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.63
Rot. Bonds6

About 2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide

2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide (PubChem CID 161448464) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide
PubChem CID161448464
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide
SMILESO=C(NCC1CCOCC1)c1cc(OCC2=Nc3cnccc3C(=O)C2)ccc1Cl
InChIInChI=1S/C22H22ClN3O4/c23-19-2-1-16(10-18(19)22(28)25-11-14-4-7-29-8-5-14)30-13-15-9-21(27)17-3-6-24-12-20(17)26-15/h1-3,6,10,12,14H,4-5,7-9,11,13H2,(H,25,28)
InChIKeyWAFBCNACPJWJBI-UHFFFAOYSA-N
XLogP3.63
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide?
The IUPAC name of 2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide (CID 161448464) is 2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide.
What is the SMILES notation for 2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide?
The canonical SMILES for 2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide is O=C(NCC1CCOCC1)c1cc(OCC2=Nc3cnccc3C(=O)C2)ccc1Cl.
What is the InChIKey of 2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide?
The InChIKey is WAFBCNACPJWJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c23-19-2-1-16(10-18(19)22(28)25-11-14-4-7-29-8-5-14)30-13-15-9-21(27)17-3-6-24-12-20(17)26-15/h1-3,6,10,12,14H,4-5,7-9,11,13H2,(H,25,28).
What are the key properties of 2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide?
2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide has a molecular weight of 427.89 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(oxan-4-ylmethyl)-5-[(4-oxo-3H-1,7-naphthyridin-2-yl)methoxy]benzamide is sourced from PubChem (CID 161448464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).