(4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate

C₂₃H₂₂ClF₂N₅O₄ — CID 140582521

About (4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate

(4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 140582521) has the molecular formula C₂₃H₂₂ClF₂N₅O₄ and a molecular weight of 505.91 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: (4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 140582521
• Molecular Formula: C₂₃H₂₂ClF₂N₅O₄
• Molecular Weight: 505.91 g/mol
• Exact Mass: 505.13
• IUPAC Name: (4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)N(C(=O)OCCCC(N)=O)c1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C23H22ClF2N5O4/c1-14(32)31(29-13-16-4-2-5-19(26)22(16)24)30(23(34)35-9-3-6-20(27)33)21-11-17-10-18(25)8-7-15(17)12-28-21/h2,4-5,7-8,10-12,29H,3,6,9,13H2,1H3,(H2,27,33)
• InChIKey: RBVMBSWFBGWEGG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.91
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of (4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate (CID 140582521) is (4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for (4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for (4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate is CC(=O)N(NCc1cccc(F)c1Cl)N(C(=O)OCCCC(N)=O)c1cc2cc(F)ccc2cn1.

What is the InChIKey of (4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is RBVMBSWFBGWEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O4/c1-14(32)31(29-13-16-4-2-5-19(26)22(16)24)30(23(34)35-9-3-6-20(27)33)21-11-17-10-18(25)8-7-15(17)12-28-21/h2,4-5,7-8,10-12,29H,3,6,9,13H2,1H3,(H2,27,33).

What are the key properties of (4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate?

(4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 505.91 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-4-oxobutyl) N-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 140582521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140582521 — identifiers, structure, computed properties (public domain)

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