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

C31H34FN7O2 — CID 138464305

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

2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(pyrimidin-2-ylmethyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464305) has the molecular formula C31H34FN7O2 and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(pyrimidin-2-ylmethyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(pyrimidin-2-ylmethyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 138464305
• Molecular Formula: C31H34FN7O2
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.28
• IUPAC Name: 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(pyrimidin-2-ylmethyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2c(F)cc(-c3ccc(C=O)c(/C=N\N(C)Cc4ncccn4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C31H34FN7O2/c1-4-11-39(12-5-2)31(41)24-14-26-27(32)15-23(16-28(26)37-29(33)17-24)21-7-8-22(20-40)25(13-21)18-36-38(3)19-30-34-9-6-10-35-30/h6-10,13-16,18,20H,4-5,11-12,17,19H2,1-3H3,(H2,33,37)/b36-18-
• InChIKey: ZUGIJUQTFYHZKM-VHFSBPNMSA-N
• XLogP: 4.99
• TPSA: 117.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(pyrimidin-2-ylmethyl)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(pyrimidin-2-ylmethyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464305) is 2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(pyrimidin-2-ylmethyl)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(pyrimidin-2-ylmethyl)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(pyrimidin-2-ylmethyl)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)Cc4ncccn4)c3)cc2N=C(N)C1.

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

The InChIKey is ZUGIJUQTFYHZKM-VHFSBPNMSA-N. The full InChI is InChI=1S/C31H34FN7O2/c1-4-11-39(12-5-2)31(41)24-14-26-27(32)15-23(16-28(26)37-29(33)17-24)21-7-8-22(20-40)25(13-21)18-36-38(3)19-30-34-9-6-10-35-30/h6-10,13-16,18,20H,4-5,11-12,17,19H2,1-3H3,(H2,33,37)/b36-18-.

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

2-amino-6-fluoro-8-[4-formyl-3-[(Z)-[methyl(pyrimidin-2-ylmethyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 4.99, 11 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(pyrimidin-2-ylmethyl)hydrazinylidene]methyl]phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).