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

C30H38FN5O4S — CID 166971381

IUPAC2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc(C=O)c(/C=N\N(C)CCCS(C)(=O)=O)c3)cc2N=C(N)C1
InChIInChI=1S/C30H38FN5O4S/c1-5-10-36(11-6-2)30(38)24-15-26-27(31)16-23(17-28(26)34-29(32)18-24)21-8-9-22(20-37)25(14-21)19-33-35(3)12-7-13-41(4,39)40/h8-9,14-17,19-20H,5-7,10-13,18H2,1-4H3,(H2,32,34)/b33-19-
InChIKeyMWLXLGFGFNYJOQ-APTWKGOFSA-N
MW583.73 g/mol
LogP4.43
Rot. Bonds13

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

2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 166971381) has the molecular formula C30H38FN5O4S and a molecular weight of 583.73 g/mol. Its IUPAC name is 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID166971381
Molecular FormulaC30H38FN5O4S
Molecular Weight583.73 g/mol
Exact Mass583.26
IUPAC Name2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc(C=O)c(/C=N\N(C)CCCS(C)(=O)=O)c3)cc2N=C(N)C1
InChIInChI=1S/C30H38FN5O4S/c1-5-10-36(11-6-2)30(38)24-15-26-27(31)16-23(17-28(26)34-29(32)18-24)21-8-9-22(20-37)25(14-21)19-33-35(3)12-7-13-41(4,39)40/h8-9,14-17,19-20H,5-7,10-13,18H2,1-4H3,(H2,32,34)/b33-19-
InChIKeyMWLXLGFGFNYJOQ-APTWKGOFSA-N
XLogP4.43
TPSA125.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 166971381) is 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc(C=O)c(/C=N\N(C)CCCS(C)(=O)=O)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is MWLXLGFGFNYJOQ-APTWKGOFSA-N. The full InChI is InChI=1S/C30H38FN5O4S/c1-5-10-36(11-6-2)30(38)24-15-26-27(31)16-23(17-28(26)34-29(32)18-24)21-8-9-22(20-37)25(14-21)19-33-35(3)12-7-13-41(4,39)40/h8-9,14-17,19-20H,5-7,10-13,18H2,1-4H3,(H2,32,34)/b33-19-.
What are the key properties of 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 583.73 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(3-methylsulfonylpropyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 166971381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).