methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate

C35H37BrF2N4O5 — CID 10233857

About methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate

methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 10233857) has the molecular formula C35H37BrF2N4O5 and a molecular weight of 711.60 g/mol. Its IUPAC name is methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate
• PubChem CID: 10233857
• Molecular Formula: C35H37BrF2N4O5
• Molecular Weight: 711.60 g/mol
• Exact Mass: 710.19
• IUPAC Name: methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate
• SMILES: COCC1NC(=O)N(C(=O)NCCCN2CCC3(CC2)c2ccccc2-c2ccc(Br)cc23)C(c2ccc(F)c(F)c2)C1C(=O)OC
• InChI: InChI=1S/C35H37BrF2N4O5/c1-46-20-29-30(32(43)47-2)31(21-8-11-27(37)28(38)18-21)42(34(45)40-29)33(44)39-14-5-15-41-16-12-35(13-17-41)25-7-4-3-6-23(25)24-10-9-22(36)19-26(24)35/h3-4,6-11,18-19,29-31H,5,12-17,20H2,1-2H3,(H,39,44)(H,40,45)
• InChIKey: PHUQNBMPQJFECK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate?

The IUPAC name of methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate (CID 10233857) is methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate.

What is the SMILES notation for methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate?

The canonical SMILES for methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate is COCC1NC(=O)N(C(=O)NCCCN2CCC3(CC2)c2ccccc2-c2ccc(Br)cc23)C(c2ccc(F)c(F)c2)C1C(=O)OC.

What is the InChIKey of methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate?

The InChIKey is PHUQNBMPQJFECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrF2N4O5/c1-46-20-29-30(32(43)47-2)31(21-8-11-27(37)28(38)18-21)42(34(45)40-29)33(44)39-14-5-15-41-16-12-35(13-17-41)25-7-4-3-6-23(25)24-10-9-22(36)19-26(24)35/h3-4,6-11,18-19,29-31H,5,12-17,20H2,1-2H3,(H,39,44)(H,40,45).

What are the key properties of methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate?

methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 711.60 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-(2-bromospiro[fluorene-9,4'-piperidine]-1'-yl)propylcarbamoyl]-6-(3,4-difluorophenyl)-4-(methoxymethyl)-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 10233857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).