methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate

C23H30FNO2 — CID 22091391

IUPACmethyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(/C)c1ccc2c(c1)CCCCN2C(C)C
InChIInChI=1S/C23H30FNO2/c1-16(2)25-13-7-6-8-20-15-19(10-12-22(20)25)18(4)21(24)11-9-17(3)14-23(26)27-5/h9-12,14-16H,6-8,13H2,1-5H3/b11-9+,17-14+,21-18+
InChIKeyQEACFDGOMCMKLB-BBUSRXFFSA-N
MW371.50 g/mol
LogP5.61
Rot. Bonds5

About methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate

methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate (PubChem CID 22091391) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate
PubChem CID22091391
Molecular FormulaC23H30FNO2
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Namemethyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(/C)c1ccc2c(c1)CCCCN2C(C)C
InChIInChI=1S/C23H30FNO2/c1-16(2)25-13-7-6-8-20-15-19(10-12-22(20)25)18(4)21(24)11-9-17(3)14-23(26)27-5/h9-12,14-16H,6-8,13H2,1-5H3/b11-9+,17-14+,21-18+
InChIKeyQEACFDGOMCMKLB-BBUSRXFFSA-N
XLogP5.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate with MolForge

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Related Compounds

(2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoic acid
CID 18466671
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)nona-2,4,6-trienoate
CID 10595426
ethyl 2-fluoro-3-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)but-2-enoate
CID 54325239
methyl 3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 54007098
ethyl (2E,4E,6E)-7-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoate
CID 15458564
ethyl (Z)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)pent-2-enoate
CID 22091360
5-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)hexa-2,4-dienal
CID 54148633
(E)-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)but-2-enoate
CID 18466796
1-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 58575703
2-amino-3-(1-propan-2-yl-3,4-dihydro-2H-quinolin-6-yl)propanoic acid
CID 170880165
1-propan-2-yl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 146522036
3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
CID 54052728

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate (CID 22091391) is methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate is COC(=O)/C=C(C)/C=C/C(F)=C(/C)c1ccc2c(c1)CCCCN2C(C)C.
What is the InChIKey of methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate?
The InChIKey is QEACFDGOMCMKLB-BBUSRXFFSA-N. The full InChI is InChI=1S/C23H30FNO2/c1-16(2)25-13-7-6-8-20-15-19(10-12-22(20)25)18(4)21(24)11-9-17(3)14-23(26)27-5/h9-12,14-16H,6-8,13H2,1-5H3/b11-9+,17-14+,21-18+.
What are the key properties of methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate?
methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate has a molecular weight of 371.50 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-6-fluoro-3-methyl-7-(1-propan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)octa-2,4,6-trienoate is sourced from PubChem (CID 22091391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).