methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate

C35H36FNO4 — CID 170605407

IUPACmethyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate
SMILESCOC(=O)CCC#Cc1ccccc1-c1cccc(CC2C(Cc3ccccc3)C(C)CC23COCC(=O)N3)c1F
InChIInChI=1S/C35H36FNO4/c1-24-21-35(23-41-22-32(38)37-35)31(30(24)19-25-11-4-3-5-12-25)20-27-15-10-17-29(34(27)36)28-16-8-6-13-26(28)14-7-9-18-33(39)40-2/h3-6,8,10-13,15-17,24,30-31H,9,18-23H2,1-2H3,(H,37,38)
InChIKeyLADHNNURFGZUFM-UHFFFAOYSA-N
MW553.67 g/mol
LogP5.74
Rot. Bonds7

About methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate

methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate (PubChem CID 170605407) has the molecular formula C35H36FNO4 and a molecular weight of 553.67 g/mol. Its IUPAC name is methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate
PubChem CID170605407
Molecular FormulaC35H36FNO4
Molecular Weight553.67 g/mol
Exact Mass553.26
IUPAC Namemethyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate
SMILESCOC(=O)CCC#Cc1ccccc1-c1cccc(CC2C(Cc3ccccc3)C(C)CC23COCC(=O)N3)c1F
InChIInChI=1S/C35H36FNO4/c1-24-21-35(23-41-22-32(38)37-35)31(30(24)19-25-11-4-3-5-12-25)20-27-15-10-17-29(34(27)36)28-16-8-6-13-26(28)14-7-9-18-33(39)40-2/h3-6,8,10-13,15-17,24,30-31H,9,18-23H2,1-2H3,(H,37,38)
InChIKeyLADHNNURFGZUFM-UHFFFAOYSA-N
XLogP5.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate?
The IUPAC name of methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate (CID 170605407) is methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate.
What is the SMILES notation for methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate?
The canonical SMILES for methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate is COC(=O)CCC#Cc1ccccc1-c1cccc(CC2C(Cc3ccccc3)C(C)CC23COCC(=O)N3)c1F.
What is the InChIKey of methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate?
The InChIKey is LADHNNURFGZUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FNO4/c1-24-21-35(23-41-22-32(38)37-35)31(30(24)19-25-11-4-3-5-12-25)20-27-15-10-17-29(34(27)36)28-16-8-6-13-26(28)14-7-9-18-33(39)40-2/h3-6,8,10-13,15-17,24,30-31H,9,18-23H2,1-2H3,(H,37,38).
What are the key properties of methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate?
methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate has a molecular weight of 553.67 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate is sourced from PubChem (CID 170605407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).