oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate

C25H26FN3O4 — CID 166907972

IUPACoxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate
SMILESO=C(NC1(c2ccc3c(n2)C2C[C@@H]2CN3C(=O)OC2CCOCC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O4/c26-17-3-1-15(2-4-17)23(30)28-25(9-10-25)21-6-5-20-22(27-21)19-13-16(19)14-29(20)24(31)33-18-7-11-32-12-8-18/h1-6,16,18-19H,7-14H2,(H,28,30)/t16-,19?/m1/s1
InChIKeyHWUOJEJGGLXRFY-VTBWFHPJSA-N
MW451.50 g/mol
LogP3.88
Rot. Bonds4

About oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate

oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate (PubChem CID 166907972) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate
PubChem CID166907972
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Nameoxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate
SMILESO=C(NC1(c2ccc3c(n2)C2C[C@@H]2CN3C(=O)OC2CCOCC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O4/c26-17-3-1-15(2-4-17)23(30)28-25(9-10-25)21-6-5-20-22(27-21)19-13-16(19)14-29(20)24(31)33-18-7-11-32-12-8-18/h1-6,16,18-19H,7-14H2,(H,28,30)/t16-,19?/m1/s1
InChIKeyHWUOJEJGGLXRFY-VTBWFHPJSA-N
XLogP3.88
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate
CID 166728869
N-[1-[(1aR,7bS)-3-(2-methylpyrimidin-4-yl)-1,1a,2,7b-tetrahydrocyclopropa[h][1,5]naphthyridin-6-yl]cyclopropyl]-4-fluorobenzamide;N-[1-[(1aS,7bR)-3-(2-methylpyrimidin-4-yl)-1,1a,2,7b-tetrahydrocyclopropa[h][1,5]naphthyridin-6-yl]cyclopropyl]-4-fluorobenzamide
CID 163913786
(1aS,7bR)-6-[1-(4-fluoroanilino)cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylic acid
CID 166728877
4-fluoro-N-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclopropyl]benzamide
CID 142580242
ethane;4-fluoro-N-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclopropyl]benzamide
CID 142580241
cyclopropyl 6-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 142580380
cyclopropyl 6-[(1R)-1-[(4-fluorobenzoyl)amino]ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 162649592
4-fluoro-N-(7-oxaspiro[3.5]nonan-3-yl)benzamide
CID 122276126
cyclobutyl 6-[1-[(4-fluorobenzoyl)amino]ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 142580114
cyclopentyl 6-[1-[(4-fluorobenzoyl)amino]ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 142580192
oxolan-3-yl 4-fluorobenzoate
CID 63663417
N-[1-[(5S)-5-(3-chlorophenoxy)-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]-4-fluorobenzamide
CID 146382109

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate?
The IUPAC name of oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate (CID 166907972) is oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate.
What is the SMILES notation for oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate?
The canonical SMILES for oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate is O=C(NC1(c2ccc3c(n2)C2C[C@@H]2CN3C(=O)OC2CCOCC2)CC1)c1ccc(F)cc1.
What is the InChIKey of oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate?
The InChIKey is HWUOJEJGGLXRFY-VTBWFHPJSA-N. The full InChI is InChI=1S/C25H26FN3O4/c26-17-3-1-15(2-4-17)23(30)28-25(9-10-25)21-6-5-20-22(27-21)19-13-16(19)14-29(20)24(31)33-18-7-11-32-12-8-18/h1-6,16,18-19H,7-14H2,(H,28,30)/t16-,19?/m1/s1.
What are the key properties of oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate?
oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate is sourced from PubChem (CID 166907972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).