benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C41H46F4N6O7 — CID 178030750

About benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 178030750) has the molecular formula C41H46F4N6O7 and a molecular weight of 810.85 g/mol. Its IUPAC name is benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
• PubChem CID: 178030750
• Molecular Formula: C41H46F4N6O7
• Molecular Weight: 810.85 g/mol
• Exact Mass: 810.34
• IUPAC Name: benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
• SMILES: C[C@@H]1O[C@H](C(F)(F)F)CN(C2CC3(CCN(C(=O)OCc4ccccc4)CC3)Oc3cc(NC(=O)[C@@H](NC(=O)c4ccnn4C)C(C4CC4)C4CC4)c(F)cc32)C1=O
• InChI: InChI=1S/C41H46F4N6O7/c1-23-38(54)51(21-33(57-23)41(43,44)45)31-20-40(13-16-50(17-14-40)39(55)56-22-24-6-4-3-5-7-24)58-32-19-29(28(42)18-27(31)32)47-37(53)35(34(25-8-9-25)26-10-11-26)48-36(52)30-12-15-46-49(30)2/h3-7,12,15,18-19,23,25-26,31,33-35H,8-11,13-14,16-17,20-22H2,1-2H3,(H,47,53)(H,48,52)/t23-,31?,33-,35-/m0/s1
• InChIKey: VVKQZAAZYWYYHF-VPVAYZHFSA-N
• XLogP: 5.91
• TPSA: 144.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.85
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The IUPAC name of benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 178030750) is benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The canonical SMILES for benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is C[C@@H]1O[C@H](C(F)(F)F)CN(C2CC3(CCN(C(=O)OCc4ccccc4)CC3)Oc3cc(NC(=O)[C@@H](NC(=O)c4ccnn4C)C(C4CC4)C4CC4)c(F)cc32)C1=O.

What is the InChIKey of benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

The InChIKey is VVKQZAAZYWYYHF-VPVAYZHFSA-N. The full InChI is InChI=1S/C41H46F4N6O7/c1-23-38(54)51(21-33(57-23)41(43,44)45)31-20-40(13-16-50(17-14-40)39(55)56-22-24-6-4-3-5-7-24)58-32-19-29(28(42)18-27(31)32)47-37(53)35(34(25-8-9-25)26-10-11-26)48-36(52)30-12-15-46-49(30)2/h3-7,12,15,18-19,23,25-26,31,33-35H,8-11,13-14,16-17,20-22H2,1-2H3,(H,47,53)(H,48,52)/t23-,31?,33-,35-/m0/s1.

What are the key properties of benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?

benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 810.85 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178030750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).