1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C27H34FN5O3 — CID 144901942

About 1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 144901942) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is 1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
• PubChem CID: 144901942
• Molecular Formula: C27H34FN5O3
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.26
• IUPAC Name: 1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
• SMILES: CC/C=C\N=C(/C)N(C)c1ccc(C2=NN(C(=O)NC)C(C)Cc3cc(OC)c(OC)c(F)c32)cc1
• InChI: InChI=1S/C27H34FN5O3/c1-8-9-14-30-18(3)32(5)21-12-10-19(11-13-21)25-23-20(15-17(2)33(31-25)27(34)29-4)16-22(35-6)26(36-7)24(23)28/h9-14,16-17H,8,15H2,1-7H3,(H,29,34)/b14-9-,30-18+
• InChIKey: UFSUUJSAVFOFGD-RUPMKXDZSA-N
• XLogP: 4.96
• TPSA: 78.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The IUPAC name of 1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 144901942) is 1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

What is the SMILES notation for 1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The canonical SMILES for 1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CC/C=C\N=C(/C)N(C)c1ccc(C2=NN(C(=O)NC)C(C)Cc3cc(OC)c(OC)c(F)c32)cc1.

What is the InChIKey of 1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

The InChIKey is UFSUUJSAVFOFGD-RUPMKXDZSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-8-9-14-30-18(3)32(5)21-12-10-19(11-13-21)25-23-20(15-17(2)33(31-25)27(34)29-4)16-22(35-6)26(36-7)24(23)28/h9-14,16-17H,8,15H2,1-7H3,(H,29,34)/b14-9-,30-18+.

What are the key properties of 1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?

1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-methylamino]phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 144901942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).