methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

C29H33FN4O5 — CID 118075451

About methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118075451) has the molecular formula C29H33FN4O5 and a molecular weight of 536.60 g/mol. Its IUPAC name is methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 118075451
• Molecular Formula: C29H33FN4O5
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24
• IUPAC Name: methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: COC(=O)N1c2ccc(-c3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H33FN4O5/c1-18-6-11-24-25(34(18)28(36)37-5)13-12-23(26(24)38-22-9-7-20(30)8-10-22)19-14-31-33(15-19)21-16-32(17-21)27(35)39-29(2,3)4/h7-10,12-15,18,21H,6,11,16-17H2,1-5H3/t18-/m0/s1
• InChIKey: FHZODHFGMGAVCK-SFHVURJKSA-N
• XLogP: 6.18
• TPSA: 86.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118075451) is methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C.

What is the InChIKey of methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is FHZODHFGMGAVCK-SFHVURJKSA-N. The full InChI is InChI=1S/C29H33FN4O5/c1-18-6-11-24-25(34(18)28(36)37-5)13-12-23(26(24)38-22-9-7-20(30)8-10-22)19-14-31-33(15-19)21-16-32(17-21)27(35)39-29(2,3)4/h7-10,12-15,18,21H,6,11,16-17H2,1-5H3/t18-/m0/s1.

What are the key properties of methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 536.60 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118075451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).