2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate

C24H23ClF2N4O3 — CID 66622139

IUPAC2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESC=CCC(COC(=O)Nc1cc2cc(F)ccc2cn1)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C24H23ClF2N4O3/c1-3-5-19(31(2)23(32)29-13-16-6-4-7-20(27)22(16)25)14-34-24(33)30-21-11-17-10-18(26)9-8-15(17)12-28-21/h3-4,6-12,19H,1,5,13-14H2,2H3,(H,29,32)(H,28,30,33)
InChIKeyXVOKFVSAAOSLLK-UHFFFAOYSA-N
MW488.92 g/mol
LogP5.50
Rot. Bonds8

About 2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate

2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 66622139) has the molecular formula C24H23ClF2N4O3 and a molecular weight of 488.92 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
PubChem CID66622139
Molecular FormulaC24H23ClF2N4O3
Molecular Weight488.92 g/mol
Exact Mass488.14
IUPAC Name2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESC=CCC(COC(=O)Nc1cc2cc(F)ccc2cn1)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C24H23ClF2N4O3/c1-3-5-19(31(2)23(32)29-13-16-6-4-7-20(27)22(16)25)14-34-24(33)30-21-11-17-10-18(26)9-8-15(17)12-28-21/h3-4,6-12,19H,1,5,13-14H2,2H3,(H,29,32)(H,28,30,33)
InChIKeyXVOKFVSAAOSLLK-UHFFFAOYSA-N
XLogP5.50
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.92
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622443
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(ethylcarbamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 173080973
tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
CID 149085090
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 163632241
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 140542279
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622758
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
CID 66623039
1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane
CID 143763501
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate (CID 66622139) is 2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate is C=CCC(COC(=O)Nc1cc2cc(F)ccc2cn1)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate?
The InChIKey is XVOKFVSAAOSLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3/c1-3-5-19(31(2)23(32)29-13-16-6-4-7-20(27)22(16)25)14-34-24(33)30-21-11-17-10-18(26)9-8-15(17)12-28-21/h3-4,6-12,19H,1,5,13-14H2,2H3,(H,29,32)(H,28,30,33).
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate?
2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 488.92 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 66622139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).