4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid

C37H49F2NO4 — CID 123441154

IUPAC4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid
SMILESCCCCOc1cc(CN2CCC(CC3CCCC(C)(C(=O)O)CC3)=CCOC2)cc(C2CC2)c1-c1cc(C)c(F)cc1F
InChIInChI=1S/C37H49F2NO4/c1-4-5-16-44-34-21-28(20-30(29-8-9-29)35(34)31-18-25(2)32(38)22-33(31)39)23-40-15-11-27(12-17-43-24-40)19-26-7-6-13-37(3,14-10-26)36(41)42/h12,18,20-22,26,29H,4-11,13-17,19,23-24H2,1-3H3,(H,41,42)
InChIKeyNDMZWSGEZBYMCH-UHFFFAOYSA-N
MW609.80 g/mol
LogP9.16
Rot. Bonds11

About 4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid

4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid (PubChem CID 123441154) has the molecular formula C37H49F2NO4 and a molecular weight of 609.80 g/mol. Its IUPAC name is 4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid
PubChem CID123441154
Molecular FormulaC37H49F2NO4
Molecular Weight609.80 g/mol
Exact Mass609.36
IUPAC Name4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid
SMILESCCCCOc1cc(CN2CCC(CC3CCCC(C)(C(=O)O)CC3)=CCOC2)cc(C2CC2)c1-c1cc(C)c(F)cc1F
InChIInChI=1S/C37H49F2NO4/c1-4-5-16-44-34-21-28(20-30(29-8-9-29)35(34)31-18-25(2)32(38)22-33(31)39)23-40-15-11-27(12-17-43-24-40)19-26-7-6-13-37(3,14-10-26)36(41)42/h12,18,20-22,26,29H,4-11,13-17,19,23-24H2,1-3H3,(H,41,42)
InChIKeyNDMZWSGEZBYMCH-UHFFFAOYSA-N
XLogP9.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[[3-[[3-ethoxy-4-(4-fluorophenyl)-5-propoxyphenyl]methyl]-4,5-dihydro-2H-1,3-oxazepin-6-yl]methyl]-1-methylcycloheptyl]propan-1-one
CID 123977166
4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
CID 86703758
1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid
CID 129143153
1-[2-[(3-cyclopropyl-5-ethoxy-4-phenylphenyl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897616
1-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118898078
ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118898166
1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 65068526
ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897699
1-[2-[(2-cyclopropyl-7-ethoxy-1-benzofuran-5-yl)methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897587
1-[2-[[4-(3,4-difluorophenyl)-3,5-diethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 118897879
1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid
CID 118897655
1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone
CID 123454134

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid?
The IUPAC name of 4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid (CID 123441154) is 4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid?
The canonical SMILES for 4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid is CCCCOc1cc(CN2CCC(CC3CCCC(C)(C(=O)O)CC3)=CCOC2)cc(C2CC2)c1-c1cc(C)c(F)cc1F.
What is the InChIKey of 4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid?
The InChIKey is NDMZWSGEZBYMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F2NO4/c1-4-5-16-44-34-21-28(20-30(29-8-9-29)35(34)31-18-25(2)32(38)22-33(31)39)23-40-15-11-27(12-17-43-24-40)19-26-7-6-13-37(3,14-10-26)36(41)42/h12,18,20-22,26,29H,4-11,13-17,19,23-24H2,1-3H3,(H,41,42).
What are the key properties of 4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid?
4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid has a molecular weight of 609.80 g/mol, XLogP of 9.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[3-butoxy-5-cyclopropyl-4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]-2,4,5,8-tetrahydro-1,3-oxazocin-6-yl]methyl]-1-methylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 123441154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).