8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one

C23H30ClFN2O — CID 123467556

IUPAC8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one
SMILESCCC=CC/C(F)=C/C1=NCC(=O)C(CCN(CC)CC)c2ccc(Cl)cc21
InChIInChI=1S/C23H30ClFN2O/c1-4-7-8-9-18(25)15-22-21-14-17(24)10-11-19(21)20(23(28)16-26-22)12-13-27(5-2)6-3/h7-8,10-11,14-15,20H,4-6,9,12-13,16H2,1-3H3/b8-7?,18-15-
InChIKeyGWYBHPPXKNKNEE-QSWRPYAPSA-N
MW404.96 g/mol
LogP5.74
Rot. Bonds9

About 8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one

8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one (PubChem CID 123467556) has the molecular formula C23H30ClFN2O and a molecular weight of 404.96 g/mol. Its IUPAC name is 8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one
PubChem CID123467556
Molecular FormulaC23H30ClFN2O
Molecular Weight404.96 g/mol
Exact Mass404.20
IUPAC Name8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one
SMILESCCC=CC/C(F)=C/C1=NCC(=O)C(CCN(CC)CC)c2ccc(Cl)cc21
InChIInChI=1S/C23H30ClFN2O/c1-4-7-8-9-18(25)15-22-21-14-17(24)10-11-19(21)20(23(28)16-26-22)12-13-27(5-2)6-3/h7-8,10-11,14-15,20H,4-6,9,12-13,16H2,1-3H3/b8-7?,18-15-
InChIKeyGWYBHPPXKNKNEE-QSWRPYAPSA-N
XLogP5.74
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one (CID 123467556) is 8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one is CCC=CC/C(F)=C/C1=NCC(=O)C(CCN(CC)CC)c2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is GWYBHPPXKNKNEE-QSWRPYAPSA-N. The full InChI is InChI=1S/C23H30ClFN2O/c1-4-7-8-9-18(25)15-22-21-14-17(24)10-11-19(21)20(23(28)16-26-22)12-13-27(5-2)6-3/h7-8,10-11,14-15,20H,4-6,9,12-13,16H2,1-3H3/b8-7?,18-15-.
What are the key properties of 8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one?
8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 404.96 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[2-(diethylamino)ethyl]-1-[(1Z)-2-fluorohepta-1,4-dienyl]-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 123467556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).