N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide

C36H48F4N6O6 — CID 178030816

About N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 178030816) has the molecular formula C36H48F4N6O6 and a molecular weight of 736.81 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide
• PubChem CID: 178030816
• Molecular Formula: C36H48F4N6O6
• Molecular Weight: 736.81 g/mol
• Exact Mass: 736.36
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide
• SMILES: CN1CCN(C(=O)N[C@H](C(=O)Nc2cc3c(cc2F)C(N2CC(C(F)(F)F)OCC2=O)CC2(CCN(C4COC4)CC2)O3)C(C2CC2)C2CC2)CC1
• InChI: InChI=1S/C36H48F4N6O6/c1-43-10-12-45(13-11-43)34(49)42-32(31(21-2-3-21)22-4-5-22)33(48)41-26-15-28-24(14-25(26)37)27(46-17-29(36(38,39)40)51-20-30(46)47)16-35(52-28)6-8-44(9-7-35)23-18-50-19-23/h14-15,21-23,27,29,31-32H,2-13,16-20H2,1H3,(H,41,48)(H,42,49)/t27?,29?,32-/m0/s1
• InChIKey: ABMQEVZGCLOJGH-GHIDTHINSA-N
• XLogP: 3.37
• TPSA: 115.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.81
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide (CID 178030816) is N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)N[C@H](C(=O)Nc2cc3c(cc2F)C(N2CC(C(F)(F)F)OCC2=O)CC2(CCN(C4COC4)CC2)O3)C(C2CC2)C2CC2)CC1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide?

The InChIKey is ABMQEVZGCLOJGH-GHIDTHINSA-N. The full InChI is InChI=1S/C36H48F4N6O6/c1-43-10-12-45(13-11-43)34(49)42-32(31(21-2-3-21)22-4-5-22)33(48)41-26-15-28-24(14-25(26)37)27(46-17-29(36(38,39)40)51-20-30(46)47)16-35(52-28)6-8-44(9-7-35)23-18-50-19-23/h14-15,21-23,27,29,31-32H,2-13,16-20H2,1H3,(H,41,48)(H,42,49)/t27?,29?,32-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 736.81 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 178030816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).