bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane

C49H60F2N10O6 — CID 158178400

About bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane

bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane (PubChem CID 158178400) has the molecular formula C49H60F2N10O6 and a molecular weight of 923.08 g/mol. Its IUPAC name is bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane.

Molecular Properties

• Compound Name: bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane
• PubChem CID: 158178400
• Molecular Formula: C49H60F2N10O6
• Molecular Weight: 923.08 g/mol
• Exact Mass: 922.47
• IUPAC Name: bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane
• SMILES: C.O=c1ccc2ncc(F)cc2n1CCN1CCCC(CNCc2cc3c(cn2)OCCO3)C1.O=c1ccc2ncc(F)cc2n1CCN1CCCC(CNCc2cc3c(cn2)OCCO3)C1
• InChI: InChI=1S/2C24H28FN5O3.CH4/c2*25-18-10-21-20(28-13-18)3-4-24(31)30(21)7-6-29-5-1-2-17(16-29)12-26-14-19-11-22-23(15-27-19)33-9-8-32-22;/h2*3-4,10-11,13,15,17,26H,1-2,5-9,12,14,16H2;1H4
• InChIKey: FYGUSONYWIDQGZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 163.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.08
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane?

The IUPAC name of bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane (CID 158178400) is bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane.

What is the SMILES notation for bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane?

The canonical SMILES for bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane is C.O=c1ccc2ncc(F)cc2n1CCN1CCCC(CNCc2cc3c(cn2)OCCO3)C1.O=c1ccc2ncc(F)cc2n1CCN1CCCC(CNCc2cc3c(cn2)OCCO3)C1.

What is the InChIKey of bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane?

The InChIKey is FYGUSONYWIDQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28FN5O3.CH4/c2*25-18-10-21-20(28-13-18)3-4-24(31)30(21)7-6-29-5-1-2-17(16-29)12-26-14-19-11-22-23(15-27-19)33-9-8-32-22;/h2*3-4,10-11,13,15,17,26H,1-2,5-9,12,14,16H2;1H4.

What are the key properties of bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane?

bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane has a molecular weight of 923.08 g/mol, XLogP of 5.04, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one);methane is sourced from PubChem (CID 158178400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).