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

C23H22FN3O3 — CID 166728869

IUPACcyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate
SMILESO=C(NC1(c2ccc3c(n2)[C@H]2C[C@@H]2CN3C(=O)OC2CC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3/c24-15-3-1-13(2-4-15)21(28)26-23(9-10-23)19-8-7-18-20(25-19)17-11-14(17)12-27(18)22(29)30-16-5-6-16/h1-4,7-8,14,16-17H,5-6,9-12H2,(H,26,28)/t14-,17+/m1/s1
InChIKeyIUAGHGOLYBDMFU-PBHICJAKSA-N
MW407.45 g/mol
LogP3.86
Rot. Bonds4

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

cyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate (PubChem CID 166728869) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is cyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate.

Molecular Properties

Compound Namecyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate
PubChem CID166728869
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Namecyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate
SMILESO=C(NC1(c2ccc3c(n2)[C@H]2C[C@@H]2CN3C(=O)OC2CC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3/c24-15-3-1-13(2-4-15)21(28)26-23(9-10-23)19-8-7-18-20(25-19)17-11-14(17)12-27(18)22(29)30-16-5-6-16/h1-4,7-8,14,16-17H,5-6,9-12H2,(H,26,28)/t14-,17+/m1/s1
InChIKeyIUAGHGOLYBDMFU-PBHICJAKSA-N
XLogP3.86
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

oxan-4-yl (1aS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate
CID 166907972
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
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-[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
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
N-[1-[(5S)-5-(3-chlorophenoxy)-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]-4-fluorobenzamide
CID 146382109
N-[1-(4-fluorophenyl)cyclopropyl]-4-methoxybenzamide
CID 110440290
4-fluoro-N-[1-[(5R)-5-(2-methyl-4,5-dihydropyrimidin-4-yl)-5,6,7,8-tetrahydroquinolin-2-yl]cyclopropyl]benzamide
CID 146386067

Frequently Asked Questions

What is the IUPAC name of cyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate?
The IUPAC name of cyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate (CID 166728869) is cyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate.
What is the SMILES notation for cyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate?
The canonical SMILES for cyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate is O=C(NC1(c2ccc3c(n2)[C@H]2C[C@@H]2CN3C(=O)OC2CC2)CC1)c1ccc(F)cc1.
What is the InChIKey of cyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate?
The InChIKey is IUAGHGOLYBDMFU-PBHICJAKSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-15-3-1-13(2-4-15)21(28)26-23(9-10-23)19-8-7-18-20(25-19)17-11-14(17)12-27(18)22(29)30-16-5-6-16/h1-4,7-8,14,16-17H,5-6,9-12H2,(H,26,28)/t14-,17+/m1/s1.
What are the key properties of cyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate?
cyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl (1aS,7bS)-6-[1-[(4-fluorobenzoyl)amino]cyclopropyl]-1,1a,2,7b-tetrahydrocyclopropa[c][1,5]naphthyridine-3-carboxylate is sourced from PubChem (CID 166728869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).