2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide

C23H29FN2O2 — CID 153359577

IUPAC2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)C(C)Oc1ccc(F)c(C)c1)C1=NC2=C(CCCC2)CCC1
InChIInChI=1S/C23H29FN2O2/c1-4-14-26(22-11-7-9-18-8-5-6-10-21(18)25-22)23(27)17(3)28-19-12-13-20(24)16(2)15-19/h4,12-13,15,17H,1,5-11,14H2,2-3H3
InChIKeyACITZUOZSHQYKC-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.33
Rot. Bonds5

About 2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide

2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide (PubChem CID 153359577) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide
PubChem CID153359577
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)C(C)Oc1ccc(F)c(C)c1)C1=NC2=C(CCCC2)CCC1
InChIInChI=1S/C23H29FN2O2/c1-4-14-26(22-11-7-9-18-8-5-6-10-21(18)25-22)23(27)17(3)28-19-12-13-20(24)16(2)15-19/h4,12-13,15,17H,1,5-11,14H2,2-3H3
InChIKeyACITZUOZSHQYKC-UHFFFAOYSA-N
XLogP5.33
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-fluoro-3-methylphenoxy)-N-(3,4,5,6,7,8-hexahydroquinolin-2-yl)-N-methylacetamide
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N-(1-benzyl-2-pyridinylidene)-2-(2-fluorophenoxy)propanamide
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1-(Azepan-1-yl)-2-(2-fluoro-5-methylphenoxy)propan-1-one
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2-(2-Fluoro-5-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 64853935
1-(Azepan-1-yl)-2-(4-fluoro-3-methylphenoxy)propan-1-one
CID 81421981
2-(4-Fluoro-3-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 81738165
8-fluoro-2-(2-(4-isopropylphenoxy)acetyl)-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632554
5-[2-[3-(Trifluoromethyl)phenoxy]acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 92127829
1-(Azepan-1-yl)-2-(2-fluoro-3-methylphenoxy)propan-1-one
CID 103990894
2-(2-Fluoro-3-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 107661969
3-ethyl-7-[2-(2-fluoro-5-methylphenoxy)acetyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide?
The IUPAC name of 2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide (CID 153359577) is 2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide?
The canonical SMILES for 2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide is C=CCN(C(=O)C(C)Oc1ccc(F)c(C)c1)C1=NC2=C(CCCC2)CCC1.
What is the InChIKey of 2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide?
The InChIKey is ACITZUOZSHQYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-4-14-26(22-11-7-9-18-8-5-6-10-21(18)25-22)23(27)17(3)28-19-12-13-20(24)16(2)15-19/h4,12-13,15,17H,1,5-11,14H2,2-3H3.
What are the key properties of 2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide?
2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide has a molecular weight of 384.50 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenoxy)-N-(4,5,6,7,8,9-hexahydro-3H-1-benzazepin-2-yl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 153359577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).