(4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate

C15H16FN3O3 — CID 91560550

IUPAC(4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESCC(CCOC(=O)Nc1cc2cc(F)ccc2cn1)C(N)=O
InChIInChI=1S/C15H16FN3O3/c1-9(14(17)20)4-5-22-15(21)19-13-7-11-6-12(16)3-2-10(11)8-18-13/h2-3,6-9H,4-5H2,1H3,(H2,17,20)(H,18,19,21)
InChIKeyITCPRCVYQSRLCJ-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.43
Rot. Bonds5

About (4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate

(4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 91560550) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is (4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

Compound Name(4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate
PubChem CID91560550
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name(4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESCC(CCOC(=O)Nc1cc2cc(F)ccc2cn1)C(N)=O
InChIInChI=1S/C15H16FN3O3/c1-9(14(17)20)4-5-22-15(21)19-13-7-11-6-12(16)3-2-10(11)8-18-13/h2-3,6-9H,4-5H2,1H3,(H2,17,20)(H,18,19,21)
InChIKeyITCPRCVYQSRLCJ-UHFFFAOYSA-N
XLogP2.43
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid
CID 67607180
4-[(6-fluoronaphthalen-2-yl)amino]-2-methylbutanamide
CID 134288313
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 152940893
[5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2S)-2-amino-3-methylbutanoate
CID 162165246
[(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate
CID 66622635
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 161411236
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622540
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
ethyl 6-fluoroisoquinoline-3-carboxylate
CID 73012991

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate?
The IUPAC name of (4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate (CID 91560550) is (4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate.
What is the SMILES notation for (4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate?
The canonical SMILES for (4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate is CC(CCOC(=O)Nc1cc2cc(F)ccc2cn1)C(N)=O.
What is the InChIKey of (4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate?
The InChIKey is ITCPRCVYQSRLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-9(14(17)20)4-5-22-15(21)19-13-7-11-6-12(16)3-2-10(11)8-18-13/h2-3,6-9H,4-5H2,1H3,(H2,17,20)(H,18,19,21).
What are the key properties of (4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate?
(4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 305.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 91560550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).