methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate

C25H29F2NO3 — CID 139936490

IUPACmethyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21
InChIInChI=1S/C25H29F2NO3/c1-31-25(30)9-5-3-2-4-8-24(29)28-16-6-7-21(18-10-12-19(26)13-11-18)22-15-14-20(27)17-23(22)28/h10-15,17,21H,2-9,16H2,1H3
InChIKeyCPQSLGZRXUHGCN-UHFFFAOYSA-N
MW429.51 g/mol
LogP5.74
Rot. Bonds8

About methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate

methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate (PubChem CID 139936490) has the molecular formula C25H29F2NO3 and a molecular weight of 429.51 g/mol. Its IUPAC name is methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate
PubChem CID139936490
Molecular FormulaC25H29F2NO3
Molecular Weight429.51 g/mol
Exact Mass429.21
IUPAC Namemethyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21
InChIInChI=1S/C25H29F2NO3/c1-31-25(30)9-5-3-2-4-8-24(29)28-16-6-7-21(18-10-12-19(26)13-11-18)22-15-14-20(27)17-23(22)28/h10-15,17,21H,2-9,16H2,1H3
InChIKeyCPQSLGZRXUHGCN-UHFFFAOYSA-N
XLogP5.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate with MolForge

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Related Compounds

1-benzyl-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
CID 1479828
1-(4-fluorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
CID 1474972
1-[4-[benzyl(methyl)amino]butyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 134149822
1-(3-fluorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
CID 1474991
methyl 3-[4-[(2S,3R)-1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate
CID 44339095
Methyl 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoate
CID 89525600
methyl 2-[4-[(2S,3R)-1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]acetate
CID 44338786
1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one
CID 102366597
Rel-(1R,2R)-2-(4-fluorophenyl)-3-(4-methylphenyl)-4-oxo-2,3,4,5-tetrahydro-1H-3-benzazepine-1-carboxylic acid
CID 135036501
methyl (4S)-1-(4-fluorophenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 139092977
Methyl 9-anilino-9-(4-fluorophenyl)nonanoate
CID 162397061
methyl (2S)-2-(3-fluorophenyl)-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 176430500

Frequently Asked Questions

What is the IUPAC name of methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate?
The IUPAC name of methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate (CID 139936490) is methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate?
The canonical SMILES for methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21.
What is the InChIKey of methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate?
The InChIKey is CPQSLGZRXUHGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO3/c1-31-25(30)9-5-3-2-4-8-24(29)28-16-6-7-21(18-10-12-19(26)13-11-18)22-15-14-20(27)17-23(22)28/h10-15,17,21H,2-9,16H2,1H3.
What are the key properties of methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate?
methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate has a molecular weight of 429.51 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-8-oxooctanoate is sourced from PubChem (CID 139936490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).