[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate

C25H28ClFN4O3 — CID 173001221

IUPAC[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
SMILESCCCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C25H28ClFN4O3/c1-3-4-11-20(31(2)24(32)29-15-19-10-7-12-21(27)23(19)26)16-34-25(33)30-22-13-17-8-5-6-9-18(17)14-28-22/h5-10,12-14,20H,3-4,11,15-16H2,1-2H3,(H,29,32)(H,28,30,33)/t20-/m0/s1
InChIKeySDDUFEVLFBKUPJ-FQEVSTJZSA-N
MW486.98 g/mol
LogP5.98
Rot. Bonds9

About [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate (PubChem CID 173001221) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
PubChem CID173001221
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Name[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
SMILESCCCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1cccc(F)c1Cl
InChIInChI=1S/C25H28ClFN4O3/c1-3-4-11-20(31(2)24(32)29-15-19-10-7-12-21(27)23(19)26)16-34-25(33)30-22-13-17-8-5-6-9-18(17)14-28-22/h5-10,12-14,20H,3-4,11,15-16H2,1-2H3,(H,29,32)(H,28,30,33)/t20-/m0/s1
InChIKeySDDUFEVLFBKUPJ-FQEVSTJZSA-N
XLogP5.98
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
CID 66623039
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(ethylcarbamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 173080973
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622758
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
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
CID 76654859
2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622139
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate (CID 173001221) is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate is CCCC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1cccc(F)c1Cl.
What is the InChIKey of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is SDDUFEVLFBKUPJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c1-3-4-11-20(31(2)24(32)29-15-19-10-7-12-21(27)23(19)26)16-34-25(33)30-22-13-17-8-5-6-9-18(17)14-28-22/h5-10,12-14,20H,3-4,11,15-16H2,1-2H3,(H,29,32)(H,28,30,33)/t20-/m0/s1.
What are the key properties of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate?
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 486.98 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 173001221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).