N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide

C26H28F2N4O5 — CID 166831159

IUPACN-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESC=C(CC)NC(=O)c1c(O)c2cc(-c3ccc(OC(F)F)cc3)cnc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C26H28F2N4O5/c1-3-16(2)30-24(34)21-22(33)20-14-18(17-4-6-19(7-5-17)37-26(27)28)15-29-23(20)32(25(21)35)9-8-31-10-12-36-13-11-31/h4-7,14-15,26,33H,2-3,8-13H2,1H3,(H,30,34)
InChIKeyRLHPYDZASFUABT-UHFFFAOYSA-N
MW514.53 g/mol
LogP3.36
Rot. Bonds9

About N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide

N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 166831159) has the molecular formula C26H28F2N4O5 and a molecular weight of 514.53 g/mol. Its IUPAC name is N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID166831159
Molecular FormulaC26H28F2N4O5
Molecular Weight514.53 g/mol
Exact Mass514.20
IUPAC NameN-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESC=C(CC)NC(=O)c1c(O)c2cc(-c3ccc(OC(F)F)cc3)cnc2n(CCN2CCOCC2)c1=O
InChIInChI=1S/C26H28F2N4O5/c1-3-16(2)30-24(34)21-22(33)20-14-18(17-4-6-19(7-5-17)37-26(27)28)15-29-23(20)32(25(21)35)9-8-31-10-12-36-13-11-31/h4-7,14-15,26,33H,2-3,8-13H2,1H3,(H,30,34)
InChIKeyRLHPYDZASFUABT-UHFFFAOYSA-N
XLogP3.36
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide (CID 166831159) is N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide is C=C(CC)NC(=O)c1c(O)c2cc(-c3ccc(OC(F)F)cc3)cnc2n(CCN2CCOCC2)c1=O.
What is the InChIKey of N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is RLHPYDZASFUABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O5/c1-3-16(2)30-24(34)21-22(33)20-14-18(17-4-6-19(7-5-17)37-26(27)28)15-29-23(20)32(25(21)35)9-8-31-10-12-36-13-11-31/h4-7,14-15,26,33H,2-3,8-13H2,1H3,(H,30,34).
What are the key properties of N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-en-2-yl-6-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 166831159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).