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

C29H34F2N4O5 — CID 166831146

IUPAC6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC1CCC(NC(=O)c2c(O)c3cc(-c4ccc(OC(F)F)cc4)cnc3n(CCN3CCOCC3)c2=O)CC1
InChIInChI=1S/C29H34F2N4O5/c1-18-2-6-21(7-3-18)33-27(37)24-25(36)23-16-20(19-4-8-22(9-5-19)40-29(30)31)17-32-26(23)35(28(24)38)11-10-34-12-14-39-15-13-34/h4-5,8-9,16-18,21,29,36H,2-3,6-7,10-15H2,1H3,(H,33,37)
InChIKeyISZULGQYLMYQHU-UHFFFAOYSA-N
MW556.61 g/mol
LogP4.01
Rot. Bonds8

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

6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 166831146) has the molecular formula C29H34F2N4O5 and a molecular weight of 556.61 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID166831146
Molecular FormulaC29H34F2N4O5
Molecular Weight556.61 g/mol
Exact Mass556.25
IUPAC Name6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC1CCC(NC(=O)c2c(O)c3cc(-c4ccc(OC(F)F)cc4)cnc3n(CCN3CCOCC3)c2=O)CC1
InChIInChI=1S/C29H34F2N4O5/c1-18-2-6-21(7-3-18)33-27(37)24-25(36)23-16-20(19-4-8-22(9-5-19)40-29(30)31)17-32-26(23)35(28(24)38)11-10-34-12-14-39-15-13-34/h4-5,8-9,16-18,21,29,36H,2-3,6-7,10-15H2,1H3,(H,33,37)
InChIKeyISZULGQYLMYQHU-UHFFFAOYSA-N
XLogP4.01
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide (CID 166831146) is 6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide is CC1CCC(NC(=O)c2c(O)c3cc(-c4ccc(OC(F)F)cc4)cnc3n(CCN3CCOCC3)c2=O)CC1.
What is the InChIKey of 6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is ISZULGQYLMYQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O5/c1-18-2-6-21(7-3-18)33-27(37)24-25(36)23-16-20(19-4-8-22(9-5-19)40-29(30)31)17-32-26(23)35(28(24)38)11-10-34-12-14-39-15-13-34/h4-5,8-9,16-18,21,29,36H,2-3,6-7,10-15H2,1H3,(H,33,37).
What are the key properties of 6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 556.61 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethoxy)phenyl]-4-hydroxy-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 166831146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).