4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane

C37H56FN4O2P — CID 145394056

IUPAC4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane
SMILESC=C(C1=Cc2c(F)cc(-c3ccc(C=O)c(/C=C(/C)N(C)CCOP(C)C)c3)cc2N=C(N)C1)N(CCC)CCC.CC.CC
InChIInChI=1S/C33H44FN4O2P.2C2H6/c1-8-12-38(13-9-2)24(4)27-18-30-31(34)19-29(20-32(30)36-33(35)21-27)25-10-11-26(22-39)28(17-25)16-23(3)37(5)14-15-40-41(6)7;2*1-2/h10-11,16-20,22H,4,8-9,12-15,21H2,1-3,5-7H3,(H2,35,36);2*1-2H3/b23-16-;;
InChIKeyJODLZBSDQIRALE-PFSJDPLQSA-N
MW638.85 g/mol
LogP9.73
Rot. Bonds14

About 4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane

4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane (PubChem CID 145394056) has the molecular formula C37H56FN4O2P and a molecular weight of 638.85 g/mol. Its IUPAC name is 4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane.

Molecular Properties

Compound Name4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane
PubChem CID145394056
Molecular FormulaC37H56FN4O2P
Molecular Weight638.85 g/mol
Exact Mass638.41
IUPAC Name4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane
SMILESC=C(C1=Cc2c(F)cc(-c3ccc(C=O)c(/C=C(/C)N(C)CCOP(C)C)c3)cc2N=C(N)C1)N(CCC)CCC.CC.CC
InChIInChI=1S/C33H44FN4O2P.2C2H6/c1-8-12-38(13-9-2)24(4)27-18-30-31(34)19-29(20-32(30)36-33(35)21-27)25-10-11-26(22-39)28(17-25)16-23(3)37(5)14-15-40-41(6)7;2*1-2/h10-11,16-20,22H,4,8-9,12-15,21H2,1-3,5-7H3,(H2,35,36);2*1-2H3/b23-16-;;
InChIKeyJODLZBSDQIRALE-PFSJDPLQSA-N
XLogP9.73
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]prop-1-enyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 166971403
2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463976
2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(pyrimidin-2-ylmethyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464305
2-[[(Z)-1-[5-[2-amino-4-[(Z)-1-(dipropylamino)but-1-enyl]-3H-1-benzazepin-8-yl]-2-formylphenyl]prop-1-en-2-yl]-methylamino]acetamide
CID 145394151
2-amino-6-chloro-8-[4-formyl-3-[(Z)-2-[(2-hydroxy-2-methylpropyl)-methylamino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 145394123
2-amino-6-chloro-8-[3-[(Z)-2-[(4,6-dimethylpyrimidin-2-yl)methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 166971478
2-amino-8-[3-[(Z)-2-[2-[ethoxy(methyl)phosphanyl]ethyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464158
6-chloro-8-[4-formyl-3-[(Z)-2-[2-hydroxyethyl(methyl)amino]prop-1-enyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide
CID 138464203
8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine
CID 142606449
2-amino-8-[3-[(Z)-2-[(2-amino-2-oxoethyl)-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;ethane
CID 145394199
4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine
CID 131968939
2-amino-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxophthalazin-6-yl]-6-fluoro-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463996

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane?
The IUPAC name of 4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane (CID 145394056) is 4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane.
What is the SMILES notation for 4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane?
The canonical SMILES for 4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane is C=C(C1=Cc2c(F)cc(-c3ccc(C=O)c(/C=C(/C)N(C)CCOP(C)C)c3)cc2N=C(N)C1)N(CCC)CCC.CC.CC.
What is the InChIKey of 4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane?
The InChIKey is JODLZBSDQIRALE-PFSJDPLQSA-N. The full InChI is InChI=1S/C33H44FN4O2P.2C2H6/c1-8-12-38(13-9-2)24(4)27-18-30-31(34)19-29(20-32(30)36-33(35)21-27)25-10-11-26(22-39)28(17-25)16-23(3)37(5)14-15-40-41(6)7;2*1-2/h10-11,16-20,22H,4,8-9,12-15,21H2,1-3,5-7H3,(H2,35,36);2*1-2H3/b23-16-;;.
What are the key properties of 4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane?
4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane has a molecular weight of 638.85 g/mol, XLogP of 9.73, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-[1-(dipropylamino)ethenyl]-6-fluoro-3H-1-benzazepin-8-yl]-2-[(Z)-2-[2-dimethylphosphanyloxyethyl(methyl)amino]prop-1-enyl]benzaldehyde;ethane is sourced from PubChem (CID 145394056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).