[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C25H23ClF2N4O6 — CID 140542331

IUPAC[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESCC(=O)N(NCc1cccc(F)c1Cl)[C@@H](COC(=O)Nc1cc2cc(F)ccc2cn1)C[C@@H]1COC(=O)O1
InChIInChI=1S/C25H23ClF2N4O6/c1-14(33)32(30-11-16-3-2-4-21(28)23(16)26)19(9-20-13-37-25(35)38-20)12-36-24(34)31-22-8-17-7-18(27)6-5-15(17)10-29-22/h2-8,10,19-20,30H,9,11-13H2,1H3,(H,29,31,34)/t19-,20-/m1/s1
InChIKeyLIEXWVDNCVCNAK-WOJBJXKFSA-N
MW548.93 g/mol
LogP4.56
Rot. Bonds9

About [(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 140542331) has the molecular formula C25H23ClF2N4O6 and a molecular weight of 548.93 g/mol. Its IUPAC name is [(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

Compound Name[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate
PubChem CID140542331
Molecular FormulaC25H23ClF2N4O6
Molecular Weight548.93 g/mol
Exact Mass548.13
IUPAC Name[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESCC(=O)N(NCc1cccc(F)c1Cl)[C@@H](COC(=O)Nc1cc2cc(F)ccc2cn1)C[C@@H]1COC(=O)O1
InChIInChI=1S/C25H23ClF2N4O6/c1-14(33)32(30-11-16-3-2-4-21(28)23(16)26)19(9-20-13-37-25(35)38-20)12-36-24(34)31-22-8-17-7-18(27)6-5-15(17)10-29-22/h2-8,10,19-20,30H,9,11-13H2,1H3,(H,29,31,34)/t19-,20-/m1/s1
InChIKeyLIEXWVDNCVCNAK-WOJBJXKFSA-N
XLogP4.56
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.93
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
The IUPAC name of [(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 140542331) is [(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate.
What is the SMILES notation for [(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
The canonical SMILES for [(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](COC(=O)Nc1cc2cc(F)ccc2cn1)C[C@@H]1COC(=O)O1.
What is the InChIKey of [(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
The InChIKey is LIEXWVDNCVCNAK-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H23ClF2N4O6/c1-14(33)32(30-11-16-3-2-4-21(28)23(16)26)19(9-20-13-37-25(35)38-20)12-36-24(34)31-22-8-17-7-18(27)6-5-15(17)10-29-22/h2-8,10,19-20,30H,9,11-13H2,1H3,(H,29,31,34)/t19-,20-/m1/s1.
What are the key properties of [(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
[(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 548.93 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(4R)-2-oxo-1,3-dioxolan-4-yl]propyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 140542331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).