2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate

C23H23ClF2N4O3 — CID 90694553

IUPAC2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESCC(CC(=O)NCCOC(=O)Nc1cc2cc(F)ccc2cn1)NCc1cccc(F)c1Cl
InChIInChI=1S/C23H23ClF2N4O3/c1-14(28-13-16-3-2-4-19(26)22(16)24)9-21(31)27-7-8-33-23(32)30-20-11-17-10-18(25)6-5-15(17)12-29-20/h2-6,10-12,14,28H,7-9,13H2,1H3,(H,27,31)(H,29,30,32)
InChIKeyOIUYCHBENNDQAB-UHFFFAOYSA-N
MW476.91 g/mol
LogP4.40
Rot. Bonds9

About 2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate

2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 90694553) has the molecular formula C23H23ClF2N4O3 and a molecular weight of 476.91 g/mol. Its IUPAC name is 2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

Compound Name2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate
PubChem CID90694553
Molecular FormulaC23H23ClF2N4O3
Molecular Weight476.91 g/mol
Exact Mass476.14
IUPAC Name2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESCC(CC(=O)NCCOC(=O)Nc1cc2cc(F)ccc2cn1)NCc1cccc(F)c1Cl
InChIInChI=1S/C23H23ClF2N4O3/c1-14(28-13-16-3-2-4-19(26)22(16)24)9-21(31)27-7-8-33-23(32)30-20-11-17-10-18(25)6-5-15(17)12-29-20/h2-6,10-12,14,28H,7-9,13H2,1H3,(H,27,31)(H,29,30,32)
InChIKeyOIUYCHBENNDQAB-UHFFFAOYSA-N
XLogP4.40
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(2-chloro-3-fluorophenyl)methylamino]-3,3,3-trifluoropropanoyl]amino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 90979041
2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]ethyl N-[6-(hydroxymethyl)isoquinolin-3-yl]carbamate
CID 91002535
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[(2-aminoacetyl)amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66621928
2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622139
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
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622407
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(ethylcarbamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 173080973
2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid
CID 67607180
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-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate?
The IUPAC name of 2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate (CID 90694553) is 2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate.
What is the SMILES notation for 2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate?
The canonical SMILES for 2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate is CC(CC(=O)NCCOC(=O)Nc1cc2cc(F)ccc2cn1)NCc1cccc(F)c1Cl.
What is the InChIKey of 2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate?
The InChIKey is OIUYCHBENNDQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N4O3/c1-14(28-13-16-3-2-4-19(26)22(16)24)9-21(31)27-7-8-33-23(32)30-20-11-17-10-18(25)6-5-15(17)12-29-20/h2-6,10-12,14,28H,7-9,13H2,1H3,(H,27,31)(H,29,30,32).
What are the key properties of 2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate?
2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 476.91 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-3-fluorophenyl)methylamino]butanoylamino]ethyl N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 90694553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).