2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

About 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463976) has the molecular formula C30H37FN4O3S and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name	2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID	138463976
Molecular Formula	C30H37FN4O3S
Molecular Weight	552.72 g/mol
Exact Mass	552.26
IUPAC Name	2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILES	CCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc(C=O)c(/C=C\N(C)CCS(C)=O)c3)cc2N=C(N)C1
InChI	InChI=1S/C30H37FN4O3S/c1-5-10-35(11-6-2)30(37)25-16-26-27(31)17-24(18-28(26)33-29(32)19-25)21-7-8-23(20-36)22(15-21)9-12-34(3)13-14-39(4)38/h7-9,12,15-18,20H,5-6,10-11,13-14,19H2,1-4H3,(H2,32,33)/b12-9-
InChIKey	LNDYGIGITCYZFB-XFXZXTDPSA-N
XLogP	5.01
TPSA	96.07 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 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) is 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc(C=O)c(/C=C\N(C)CCS(C)=O)c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is LNDYGIGITCYZFB-XFXZXTDPSA-N. The full InChI is InChI=1S/C30H37FN4O3S/c1-5-10-35(11-6-2)30(37)25-16-26-27(31)17-24(18-28(26)33-29(32)19-25)21-7-8-23(20-36)22(15-21)9-12-34(3)13-14-39(4)38/h7-9,12,15-18,20H,5-6,10-11,13-14,19H2,1-4H3,(H2,32,33)/b12-9-.

What are the key properties of 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 552.72 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-2-[methyl(2-methylsulfinylethyl)amino]ethenyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).