1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide

C28H28F2N4O3 — CID 155051232

IUPAC1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide
SMILESO=C(NC12CC3CC4CC(C1)C4(C3)C2)c1cn(-c2ccc(F)cc2F)c2nc(NCCO)ccc2c1=O
InChIInChI=1S/C28H28F2N4O3/c29-18-1-3-22(21(30)9-18)34-13-20(24(36)19-2-4-23(31-5-6-35)32-25(19)34)26(37)33-27-10-15-7-16-8-17(12-27)28(16,11-15)14-27/h1-4,9,13,15-17,35H,5-8,10-12,14H2,(H,31,32)(H,33,37)
InChIKeyWKTWLVAUOZUNLZ-UHFFFAOYSA-N
MW506.55 g/mol
LogP3.77
Rot. Bonds6

About 1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide

1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide (PubChem CID 155051232) has the molecular formula C28H28F2N4O3 and a molecular weight of 506.55 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide
PubChem CID155051232
Molecular FormulaC28H28F2N4O3
Molecular Weight506.55 g/mol
Exact Mass506.21
IUPAC Name1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide
SMILESO=C(NC12CC3CC4CC(C1)C4(C3)C2)c1cn(-c2ccc(F)cc2F)c2nc(NCCO)ccc2c1=O
InChIInChI=1S/C28H28F2N4O3/c29-18-1-3-22(21(30)9-18)34-13-20(24(36)19-2-4-23(31-5-6-35)32-25(19)34)26(37)33-27-10-15-7-16-8-17(12-27)28(16,11-15)14-27/h1-4,9,13,15-17,35H,5-8,10-12,14H2,(H,31,32)(H,33,37)
InChIKeyWKTWLVAUOZUNLZ-UHFFFAOYSA-N
XLogP3.77
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide (CID 155051232) is 1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide is O=C(NC12CC3CC4CC(C1)C4(C3)C2)c1cn(-c2ccc(F)cc2F)c2nc(NCCO)ccc2c1=O.
What is the InChIKey of 1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide?
The InChIKey is WKTWLVAUOZUNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O3/c29-18-1-3-22(21(30)9-18)34-13-20(24(36)19-2-4-23(31-5-6-35)32-25(19)34)26(37)33-27-10-15-7-16-8-17(12-27)28(16,11-15)14-27/h1-4,9,13,15-17,35H,5-8,10-12,14H2,(H,31,32)(H,33,37).
What are the key properties of 1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide?
1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 506.55 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-7-(2-hydroxyethylamino)-4-oxo-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155051232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).