4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride

C25H28ClFN4O5 — CID 91800757

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride
SMILESCOc1ccc2ncc(F)c(NC(=O)C3(O)CCC(NCc4ccc5c(c4)OCCO5)CC3)c2n1.Cl
InChIInChI=1S/C25H27FN4O5.ClH/c1-33-21-5-3-18-23(29-21)22(17(26)14-28-18)30-24(31)25(32)8-6-16(7-9-25)27-13-15-2-4-19-20(12-15)35-11-10-34-19;/h2-5,12,14,16,27,32H,6-11,13H2,1H3,(H,28,30,31);1H
InChIKeyJKNBNGPSUSYQNJ-UHFFFAOYSA-N
MW518.97 g/mol
LogP3.37
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride

4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride (PubChem CID 91800757) has the molecular formula C25H28ClFN4O5 and a molecular weight of 518.97 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride
PubChem CID91800757
Molecular FormulaC25H28ClFN4O5
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride
SMILESCOc1ccc2ncc(F)c(NC(=O)C3(O)CCC(NCc4ccc5c(c4)OCCO5)CC3)c2n1.Cl
InChIInChI=1S/C25H27FN4O5.ClH/c1-33-21-5-3-18-23(29-21)22(17(26)14-28-18)30-24(31)25(32)8-6-16(7-9-25)27-13-15-2-4-19-20(12-15)35-11-10-34-19;/h2-5,12,14,16,27,32H,6-11,13H2,1H3,(H,28,30,31);1H
InChIKeyJKNBNGPSUSYQNJ-UHFFFAOYSA-N
XLogP3.37
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride (CID 91800757) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride is COc1ccc2ncc(F)c(NC(=O)C3(O)CCC(NCc4ccc5c(c4)OCCO5)CC3)c2n1.Cl.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride?
The InChIKey is JKNBNGPSUSYQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5.ClH/c1-33-21-5-3-18-23(29-21)22(17(26)14-28-18)30-24(31)25(32)8-6-16(7-9-25)27-13-15-2-4-19-20(12-15)35-11-10-34-19;/h2-5,12,14,16,27,32H,6-11,13H2,1H3,(H,28,30,31);1H.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride?
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride has a molecular weight of 518.97 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxycyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 91800757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).