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

C35H48FNO4 — CID 123977166

IUPAC1-[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
SMILESCCCOc1cc(CN2CCC(CC3CCCC(C)(C(=O)CC)CC3)=COC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C35H48FNO4/c1-5-19-41-32-22-28(21-31(40-7-3)34(32)29-10-12-30(36)13-11-29)23-37-18-15-27(24-39-25-37)20-26-9-8-16-35(4,17-14-26)33(38)6-2/h10-13,21-22,24,26H,5-9,14-20,23,25H2,1-4H3
InChIKeyYMMOYEFDUICBMN-UHFFFAOYSA-N
MW565.77 g/mol
LogP8.70
Rot. Bonds12

About 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

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 (PubChem CID 123977166) has the molecular formula C35H48FNO4 and a molecular weight of 565.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123977166
Molecular FormulaC35H48FNO4
Molecular Weight565.77 g/mol
Exact Mass565.36
IUPAC Name1-[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
SMILESCCCOc1cc(CN2CCC(CC3CCCC(C)(C(=O)CC)CC3)=COC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C35H48FNO4/c1-5-19-41-32-22-28(21-31(40-7-3)34(32)29-10-12-30(36)13-11-29)23-37-18-15-27(24-39-25-37)20-26-9-8-16-35(4,17-14-26)33(38)6-2/h10-13,21-22,24,26H,5-9,14-20,23,25H2,1-4H3
InChIKeyYMMOYEFDUICBMN-UHFFFAOYSA-N
XLogP8.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.77
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 166065031
2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid
CID 166065021
methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67400938
ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
CID 118897913
3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 172561262
ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 129110988
6-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]pyridine-3-carboxylic acid
CID 132576641
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
2-(3-aminobut-3-enyl)-8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 89013250
8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane
CID 68720881
ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate
CID 123492863

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1cc(CN2CCC(CC3CCCC(C)(C(=O)CC)CC3)=COC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is YMMOYEFDUICBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48FNO4/c1-5-19-41-32-22-28(21-31(40-7-3)34(32)29-10-12-30(36)13-11-29)23-37-18-15-27(24-39-25-37)20-26-9-8-16-35(4,17-14-26)33(38)6-2/h10-13,21-22,24,26H,5-9,14-20,23,25H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 565.77 g/mol, XLogP of 8.70, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123977166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).