2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate

C22H22ClFN4O4 — CID 91002535

IUPAC2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate
SMILESO=C(CNCc1cccc(F)c1Cl)NCCOC(=O)Nc1cc2cc(CO)ccc2cn1
InChIInChI=1S/C22H22ClFN4O4/c23-21-16(2-1-3-18(21)24)10-25-12-20(30)26-6-7-32-22(31)28-19-9-17-8-14(13-29)4-5-15(17)11-27-19/h1-5,8-9,11,25,29H,6-7,10,12-13H2,(H,26,30)(H,27,28,31)
InChIKeyDMXBNHIFKVRFIX-UHFFFAOYSA-N
MW460.89 g/mol
LogP2.97
Rot. Bonds9

About 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate

2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate (PubChem CID 91002535) has the molecular formula C22H22ClFN4O4 and a molecular weight of 460.89 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate
PubChem CID91002535
Molecular FormulaC22H22ClFN4O4
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC Name2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate
SMILESO=C(CNCc1cccc(F)c1Cl)NCCOC(=O)Nc1cc2cc(CO)ccc2cn1
InChIInChI=1S/C22H22ClFN4O4/c23-21-16(2-1-3-18(21)24)10-25-12-20(30)26-6-7-32-22(31)28-19-9-17-8-14(13-29)4-5-15(17)11-27-19/h1-5,8-9,11,25,29H,6-7,10,12-13H2,(H,26,30)(H,27,28,31)
InChIKeyDMXBNHIFKVRFIX-UHFFFAOYSA-N
XLogP2.97
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 90694553
2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 90979041
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 174600382
2-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]ethyl N-(5-fluoro-4-methyl-2-pyridinyl)carbamate
CID 91218538
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(dimethylsulfamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 91232360
methyl (5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 174615664
benzyl N-[(5S)-5-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-1,1-difluoro-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexan-2-yl]carbamate
CID 91005589
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate
CID 90980143
3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide
CID 174615679
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66621928
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 91471969
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
CID 140542293

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate?
The IUPAC name of 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate (CID 91002535) is 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate?
The canonical SMILES for 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate is O=C(CNCc1cccc(F)c1Cl)NCCOC(=O)Nc1cc2cc(CO)ccc2cn1.
What is the InChIKey of 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate?
The InChIKey is DMXBNHIFKVRFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O4/c23-21-16(2-1-3-18(21)24)10-25-12-20(30)26-6-7-32-22(31)28-19-9-17-8-14(13-29)4-5-15(17)11-27-19/h1-5,8-9,11,25,29H,6-7,10,12-13H2,(H,26,30)(H,27,28,31).
What are the key properties of 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate?
2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate has a molecular weight of 460.89 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 91002535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).