4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one

C38H47F2N7O6 — CID 69325119

IUPAC4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one
SMILESNC1CCN(CCN2C(=O)COc3ccc(F)cc32)CC1.O=C1COc2ccc(F)cc2N1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
InChIInChI=1S/C23H27FN4O4.C15H20FN3O2/c24-16-1-2-20-19(11-16)28(23(29)15-32-20)8-7-27-5-3-17(4-6-27)25-13-18-12-21-22(14-26-18)31-10-9-30-21;16-11-1-2-14-13(9-11)19(15(20)10-21-14)8-7-18-5-3-12(17)4-6-18/h1-2,11-12,14,17,25H,3-10,13,15H2;1-2,9,12H,3-8,10,17H2
InChIKeyJCJXIGVBQCPMMD-UHFFFAOYSA-N
MW735.83 g/mol
LogP2.95
Rot. Bonds9

About 4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one

4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one (PubChem CID 69325119) has the molecular formula C38H47F2N7O6 and a molecular weight of 735.83 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one
PubChem CID69325119
Molecular FormulaC38H47F2N7O6
Molecular Weight735.83 g/mol
Exact Mass735.36
IUPAC Name4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one
SMILESNC1CCN(CCN2C(=O)COc3ccc(F)cc32)CC1.O=C1COc2ccc(F)cc2N1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1
InChIInChI=1S/C23H27FN4O4.C15H20FN3O2/c24-16-1-2-20-19(11-16)28(23(29)15-32-20)8-7-27-5-3-17(4-6-27)25-13-18-12-21-22(14-26-18)31-10-9-30-21;16-11-1-2-14-13(9-11)19(15(20)10-21-14)8-7-18-5-3-12(17)4-6-18/h1-2,11-12,14,17,25H,3-10,13,15H2;1-2,9,12H,3-8,10,17H2
InChIKeyJCJXIGVBQCPMMD-UHFFFAOYSA-N
XLogP2.95
TPSA134.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.83
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one (CID 69325119) is 4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one is NC1CCN(CCN2C(=O)COc3ccc(F)cc32)CC1.O=C1COc2ccc(F)cc2N1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one?
The InChIKey is JCJXIGVBQCPMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4.C15H20FN3O2/c24-16-1-2-20-19(11-16)28(23(29)15-32-20)8-7-27-5-3-17(4-6-27)25-13-18-12-21-22(14-26-18)31-10-9-30-21;16-11-1-2-14-13(9-11)19(15(20)10-21-14)8-7-18-5-3-12(17)4-6-18/h1-2,11-12,14,17,25H,3-10,13,15H2;1-2,9,12H,3-8,10,17H2.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one?
4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one has a molecular weight of 735.83 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)ethyl]-6-fluoro-1,4-benzoxazin-3-one;4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-6-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 69325119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).