2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid

C22H20ClFN4O5 — CID 67607180

IUPAC2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCN(CCOC(=O)Nc1cc2cc(F)ccc2cn1)C(=O)NCc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C22H20ClFN4O5/c1-28(21(31)26-12-14-3-2-4-17(19(14)23)20(29)30)7-8-33-22(32)27-18-10-15-9-16(24)6-5-13(15)11-25-18/h2-6,9-11H,7-8,12H2,1H3,(H,26,31)(H,29,30)(H,25,27,32)
InChIKeyMMXHQGCIAWZVBL-UHFFFAOYSA-N
MW474.88 g/mol
LogP4.12
Rot. Bonds7

About 2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid

2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid (PubChem CID 67607180) has the molecular formula C22H20ClFN4O5 and a molecular weight of 474.88 g/mol. Its IUPAC name is 2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid
PubChem CID67607180
Molecular FormulaC22H20ClFN4O5
Molecular Weight474.88 g/mol
Exact Mass474.11
IUPAC Name2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid
SMILESCN(CCOC(=O)Nc1cc2cc(F)ccc2cn1)C(=O)NCc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C22H20ClFN4O5/c1-28(21(31)26-12-14-3-2-4-17(19(14)23)20(29)30)7-8-33-22(32)27-18-10-15-9-16(24)6-5-13(15)11-25-18/h2-6,9-11H,7-8,12H2,1H3,(H,26,31)(H,29,30)(H,25,27,32)
InChIKeyMMXHQGCIAWZVBL-UHFFFAOYSA-N
XLogP4.12
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.88
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622139
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-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 90979041
2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 90694553
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622443
[(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 163426794
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(ethylcarbamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 173080973
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 87078638
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid (CID 67607180) is 2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid is CN(CCOC(=O)Nc1cc2cc(F)ccc2cn1)C(=O)NCc1cccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid?
The InChIKey is MMXHQGCIAWZVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O5/c1-28(21(31)26-12-14-3-2-4-17(19(14)23)20(29)30)7-8-33-22(32)27-18-10-15-9-16(24)6-5-13(15)11-25-18/h2-6,9-11H,7-8,12H2,1H3,(H,26,31)(H,29,30)(H,25,27,32).
What are the key properties of 2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid?
2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid has a molecular weight of 474.88 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 67607180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).